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FCI values for 5 and 6 rings
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@ -17,8 +17,20 @@
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% Add additional packages here if required
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% Add additional packages here if required
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\usepackage{siunitx}
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\usepackage{siunitx}
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% macros
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\newcommand{\ra}{\rightarrow}
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\newcommand{\pis}{\pi^*}
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\newcommand{\ie}{\textit{i.e.}}
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\newcommand{\eg}{\textit{e.g.}}
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\newcommand{\alert}[1]{\textcolor{red}{#1}}
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\newcommand{\mc}{\multicolumn}
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\newcommand{\fnm}{\footnotemark}
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\newcommand{\fnt}{\footnotetext}
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\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
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\newcommand{\QP}{\textsc{quantum package}}
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% Update article type if known
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% Update article type if known
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\papertype{Original Article}
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\papertype{Review Article}
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% Include section in journal if known, otherwise delete
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% Include section in journal if known, otherwise delete
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\paperfield{Journal Section}
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\paperfield{Journal Section}
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@ -33,8 +45,8 @@
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\author[1]{Anthony Scemama}
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\author[1]{Anthony Scemama}
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\author[2]{Filippo Lipparini}
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\author[2]{Filippo Lipparini}
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\author[1]{Martial Boggio-Pasqua}
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\author[1]{Martial Boggio-Pasqua}
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\author[3]{Denis Jacquemin}
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\author[1]{Pierre-Fran\c{c}ois Loos}
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\author[1]{Pierre-Fran\c{c}ois Loos}
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\author[3]{Denis Jacquemin}
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%\contrib[\authfn{1}]{Equally contributing authors.}
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%\contrib[\authfn{1}]{Equally contributing authors.}
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@ -132,10 +144,79 @@ Excited states are important \citep{Loos_2020a}.
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\subsubsection{Toward larger molecules}
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\subsubsection{Toward larger molecules}
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%--------------------------------------
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%--------------------------------------
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\begin{table}[bt]
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\centering
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\caption{Singlet and triplet excitation energies of various molecules obtained at the CC3, CCSDT, NEVPT2, and FCI levels of theory.}
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\begin{threeparttable}
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\begin{tabular}{lccrrr}
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\headrow
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\thead{Molecule} & \thead{Transition} & \thead{CC3} & \thead{CCSDT} & \thead{NEVPT2} & \thead{FCI}\\
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Aza-naphthalene & & & & & \\
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Benzoquinone & & & & & \\
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Cyclopentadienone & & & & & \\
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Cyclopentadienethione & & & & & \\
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Hexatriene & & & & & \\
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Maleimide & & & & & \\
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Naphthalene & & & & & \\
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Nitroxyl & & & & & \\
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Streptocyanine-C3 & & & & & \\
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Streptocyanine-C5 & & & & & \\
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Thioacrolein & & & & & \\
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%\hiderowcolors
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\hline % Please only put a hline at the end of the table
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\end{tabular}
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%\begin{tablenotes}
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%\item JKL, just keep laughing; MN, merry noise.
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%\end{tablenotes}
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\end{threeparttable}
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\end{table}
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%-----------------------------------------------------------------------
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%-----------------------------------------------------------------------
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\subsubsection{FCI excitation energies for five- and six-membered rings}
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\subsubsection{FCI excitation energies for five- and six-membered rings}
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%-----------------------------------------------------------------------
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%-----------------------------------------------------------------------
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\begin{table}[bt]
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\centering
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\caption{Singlet and triplet excitation energies obtained at the CC3, CCSDT, and FCI levels of theory with the 6-31+G* basis set for various five- and six-membered rings.}
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\begin{threeparttable}
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\begin{tabular}{lccrr}
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\headrow
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\thead{Molecule} & \thead{Transition} & \thead{CC3} & \thead{CCSDT} & \thead{FCI}\\
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\mc{5}{c}{Five-membered rings} \\
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Cyclopentadiene & $^1 B_2 (\pi \ra \pis)$ & 5.79 & 5.80 & 5.797(15) \\
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& $^3 B_2 (\pi \ra \pis)$ & 3.33 & 3.33 & 3.321(35) \\
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Furan & $^1A_2(\pi \ra 3s)$ & 6.26 & 6.28 & 6.310(46) \\
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& $^3B_2(\pi \ra \pis)$ & 4.28 & 4.28 & 4.262(39) \\
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Imidazole & $^1A''(\pi \ra 3s)$ & 5.77 & 5.77 & 5.777(48) \\
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& $^3A'(\pi \ra \pis)$ & 4.83 & 4.81 & 4.823(74) \\
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Pyrrole & $^1A_2(\pi \ra 3s)$ & 5.25 & 5.25 & 5.225(68) \\
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& $^3B_2(\pi \ra \pis)$ & 4.59 & 4.58 & 4.540(68) \\
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Thiophene & $^1A_1(\pi \ra \pis)$ & 5.79 & 5.77 & 5.748(79) \\
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& $^3B_2(\pi \ra \pis)$ & 3.95 & 3.94 & 3.980(13) \\
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\mc{5}{c}{Six-membered rings} \\
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Benzene & $^1B_{2u}(\pi \ra \pis)$ & 5.13 & 5.10 & 5.063(86) \\
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& $^3B_{1u}(\pi \ra \pis)$ & 4.18 & 4.16 & 4.276(57) \\
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Cyclopentadienone & $^1A_2(n \ra \pis)$ & 3.03 & 3.03 & 3.084(17) \\
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& $^3B_2(\pi \ra \pis)$ & 2.30 & 2.32 & 2.369(47) \\
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Pyrazine & $^1B_{3u}(n \ra \pis)$ & 4.28 & 4.28 & 4.259(91) \\
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& $^3B_{3u}(n \ra \pis)$ & 3.68 & 3.68 & 3.697(30) \\
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Pyridine & $^1B_1(n \ra \pis)$ & 5.12 & 5.10 & 5.153(118) \\
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& $^3A_1(\pi \ra \pis)$ & 4.33 & 4.31 & 4.263(278) \\
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Tetrazine & $^1B_{3u}(n \ra \pis)$ & 2.53 & 2.54 & 2.563(50) \\
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& $^3B_{3u}(n \ra \pis)$ & 1.87 & 1.88 & 1.914(32) \\
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Triazine & $^1A_1''(n \ra \pis)$ & 4.85 & 4.84 & 4.769(132) \\
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& $^3A_2''(n \ra \pis)$ & 4.40 & 4.40 & 4.448(389) \\
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%\hiderowcolors
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\hline % Please only put a hline at the end of the table
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\end{tabular}
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%\begin{tablenotes}
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%\item JKL, just keep laughing; MN, merry noise.
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%\end{tablenotes}
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\end{threeparttable}
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\end{table}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Theoretical best estimates}
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\section{Theoretical best estimates}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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@ -148,28 +229,6 @@ Excited states are important \citep{Loos_2020a}.
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\section{The QUESTDB website}
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\section{The QUESTDB website}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{table}[bt]
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\caption{This is a table. Tables should be self-contained and complement, but not duplicate, information contained in the text. They should be not be provided as images. Legends should be concise but comprehensive – the table, legend and footnotes must be understandable without reference to the text. All abbreviations must be defined in footnotes.}
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\begin{threeparttable}
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\begin{tabular}{lccrr}
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\headrow
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\thead{Variables} & \thead{JKL ($\boldsymbol{n=30}$)} & \thead{Control ($\boldsymbol{n=40}$)} & \thead{MN} & \thead{$\boldsymbol t$ (68)}\\
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Age at testing & 38 & 58 & 504.48 & 58 ms\\
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Age at testing & 38 & 58 & 504.48 & 58 ms\\
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Age at testing & 38 & 58 & 504.48 & 58 ms\\
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Age at testing & 38 & 58 & 504.48 & 58 ms\\
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\hiderowcolors
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stop alternating row colors from here onwards\\
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Age at testing & 38 & 58 & 504.48 & 58 ms\\
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Age at testing & 38 & 58 & 504.48 & 58 ms\\
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\hline % Please only put a hline at the end of the table
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\end{tabular}
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\begin{tablenotes}
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\item JKL, just keep laughing; MN, merry noise.
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\end{tablenotes}
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\end{threeparttable}
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\end{table}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section*{Acknowledgements}
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\section*{Acknowledgements}
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@ -205,6 +264,22 @@ In 2006, he obtained a Research Engineer position from the \textit{``Centre Nati
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\end{biography}
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\end{biography}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{biography}[example-image-1x1]{F.~Filippo}
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Please check with the journal's author guidelines whether author biographies are required. They are usually only included for review-type articles, and typically require photos and brief biographies (up to 75 words) for each author.
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\bigskip
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\bigskip
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\end{biography}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{biography}[example-image-1x1]{M.~Boggio-Pasqua}
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Please check with the journal's author guidelines whether author biographies are required. They are usually only included for review-type articles, and typically require photos and brief biographies (up to 75 words) for each author.
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\bigskip
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\bigskip
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\end{biography}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{biography}[DJacquemin]{D.~Jacquemin}
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\begin{biography}[DJacquemin]{D.~Jacquemin}
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received his PhD in Chemistry from the University of Namur in 1998, before moving to the University of Florida for his postdoctoral stay. He is currently full Professor at the University of Nantes (France).
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received his PhD in Chemistry from the University of Namur in 1998, before moving to the University of Florida for his postdoctoral stay. He is currently full Professor at the University of Nantes (France).
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