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Manuscript/QUEST_WIREs.tex
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% Use the \authfn to add symbols for additional footnotes and present addresses, if any. Usually start with 1 for notes about author contributions; then continuing with 2 etc if any author has a different present address.
\author[1]{Mickael V\'eril}
\author[1]{Anthony Scemama}
\author[2]{Denis Jacquemin}
\author[2]{Filippo Lipparini}
\author[1]{Martial Boggio-Pasqua}
\author[3]{Denis Jacquemin}
\author[1]{Pierre-Fran\c{c}ois Loos}
%\contrib[\authfn{1}]{Equally contributing authors.}
% Include full affiliation details for all authors
\affil[1]{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
\affil[2]{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France}
\affil[2]{Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy}
\affil[3]{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France}
\corraddress{Pierre-Fran\c{c}ois Loos, Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
\corremail{loos@irsamc-ups-tlse.fr}
@ -48,71 +51,102 @@
\fundinginfo{European Research Council (ERC), European Union's Horizon 2020 research and innovation programme, Grant agreement No.~863481}
% Include the name of the author that should appear in the running header
\runningauthor{Author One et al.}
\runningauthor{V\'eril et al.}
\begin{document}
\maketitle
\begin{abstract}
This is a generic template designed for use by multiple journals, which includes several options for customization. Please consult the author guidelines for the journal to which you are submitting in order to confirm that your manuscript will comply with the journal's requirements. Please replace this text with your abstract.
This is the abstract.
% Please include a maximum of seven keywords
\keywords{keyword 1, \emph{keyword 2}, keyword 3, keyword 4, keyword 5, keyword 6, keyword 7}
\keywords{Excited states, full configuration interaction, excitation energies}
\end{abstract}
\section{First Level Heading}
Please lay out your article using the section headings and example objects below, and remember to delete all help text prior to submitting your article to the journal.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Introduction}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Excited states are important \citep{Loos_2020a}.
\begin{figure}[bt]
\centering
\includegraphics[width=6cm]{example-image-rectangle}
\caption{Although we encourage authors to send us the highest-quality figures possible, for peer-review purposes we are can accept a wide variety of formats, sizes, and resolutions. Legends should be concise but comprehensive – the figure and its legend must be understandable without reference to the text. Include definitions of any symbols used and define/explain all abbreviations and units of measurement.}
\centering
\includegraphics[width=0.5\linewidth]{example-image-rectangle}
\caption{This is the caption.}
\end{figure}
\subsection{Second Level Heading}
If data, scripts or other artefacts used to generate the analyses presented in the article are available via a publicly available data repository, please include a reference to the location of the material within the article.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Computational tools}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Equations should be inserted using standard LaTeX equation and eqnarray environments, not as graphics, and should be set in the main text
This is an equation, numbered
\begin{equation}
\int_0^{+\infty}e^{-x^2}dx=\frac{\sqrt{\pi}}{2}
\end{equation}
And one that is not numbered
\begin{equation*}
e^{i\pi}=-1
\end{equation*}
%=======================
\subsection{Geometries}
%=======================
\subsection{Adding Citations and a References List}
%=======================
\subsection{Basis sets}
%=======================
Please use a \verb|.bib| file to store your references. When using Overleaf to prepare your manuscript, you can upload a \verb|.bib| file or import your Mendeley, CiteULike or Zotero library directly as a \verb|.bib| file\footnote{see \url{https://www.overleaf.com/blog/184}}. You can then cite entries from it, like this: \citep{lees2010theoretical}. Just remember to specify a bibliography style, as well as the filename of the \verb|.bib|.
%==================================
\subsection{Computational methods}
%==================================
You can find a video tutorial here to learn more about BibTeX: \url{https://www.overleaf.com/help/97-how-to-include-a-bibliography-using-bibtex}.
%------------------------------------------------
\subsubsection{Reference computational methods}
%------------------------------------------------
This template provides two options for the citation and reference list style:
\begin{description}
\item[Numerical style] Use \verb|\documentclass[...,num-refs]{wiley-article}|
\item[Author-year style] Use \verb|\documentclass[...,alpha-refs]{wiley-article}|
\end{description}
%------------------------------------------------
\subsubsection{Benchmarked computational methods}
%------------------------------------------------
\subsubsection{Third Level Heading}
Supporting information will be included with the published article. For submission any supporting information should be supplied as separate files but referred to in the text.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{The QUEST database}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Appendices will be published after the references. For submission they should be supplied as separate files but referred to in the text.
%=======================
\subsection{Overview}
%=======================
\paragraph{Fourth Level Heading}
% Here are examples of quotes and epigraphs.
\begin{quote}
The significant problems we have cannot be solved at the same level of thinking with which we created them.\endnote{Albert Einstein said this.}
\end{quote}
%=======================
\subsection{QUEST\#1}
%=======================
\begin{epigraph}{Albert Einstein}
Anyone who has never made a mistake has never tried anything new.
\end{epigraph}
%=======================
\subsection{QUEST\#2}
%=======================
\subparagraph{Fifth level heading}
Measurements should be given in SI or SI-derived units.
Chemical substances should be referred to by the generic name only. Trade names should not be used. Drugs should be referred to by their generic names. If proprietary drugs have been used in the study, refer to these by their generic name, mentioning the proprietary name, and the name and location of the manufacturer, in parentheses.
%=======================
\subsection{QUEST\#3}
%=======================
%=======================
\subsection{QUEST\#4}
%=======================
%=======================
\subsection{QUEST\#5}
%=======================
%--------------------------------------
\subsubsection{Toward larger molecules}
%--------------------------------------
%-----------------------------------------------------------------------
\subsubsection{FCI excitation energies for five- and six-membered rings}
%-----------------------------------------------------------------------
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Theoretical best estimates}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Benchmarks}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{The QUESTDB website}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{table}[bt]
\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.}
@ -137,40 +171,58 @@ Age at testing & 38 & 58 & 504.48 & 58 ms\\
\end{threeparttable}
\end{table}
\section*{acknowledgements}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section*{Acknowledgements}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
PFL and AS thank the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481) for financial support.
Funding from the \textit{``Centre National de la Recherche Scientifique''} is also acknowledged.
DJ acknowledges the \textit{R\'egion des Pays de la Loire} for financial support.
\section*{conflict of interest}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section*{Conflict of interest}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The authors have declared no conflicts of interest for this article.
\bibliography{sample}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\bibliography{QUESTDB}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\newpage
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{biography}[example-image-1x1]{M.~V\'eril}
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.
\bigskip
\bigskip
\end{biography}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{biography}[AScemama]{A.~Scemama}
received his Ph.D.~in Computational and Theoretical Chemistry from the Universit\'e Pierre et Marie Curie (Paris, France) in 2004.
He then moved to the Netherlands for a one-year postdoctoral stay in the group of Claudia Filippi, and came back in France for another year in the group of Eric Canc\`es.
In 2006, he obtained a Research Engineer position from the \textit{``Centre National de la Recherche Scientifique (CNRS)} at the \textit{Laboratoire de Chimie et Physique Quantiques} in Toulouse (France) to work on computational methods and high-performance computing for quantum chemistry. He was awarded the Crystal medal of the CNRS in 2019.
\end{biography}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{biography}[DJacquemin]{D.~Jacquemin}
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).
His research is focused on modeling electronically excited-state processes in organic and inorganic dyes as well as photochromes using a large panel of \emph{ab initio} approaches. His group collaborates with many experimental and theoretical groups.
He is the author of more than 500 scientific papers. He has been ERC grantee (2011--2016), member of Institut Universitaire de France (2012--2017) and received the WATOC's Dirac Medal (2014).
\end{biography}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{biography}[PFLoos]{P.-F.~Loos}
received his his Ph.D.~in Computational and Theoretical Chemistry from the Universit\'e Henri Poincar\'e (Nancy, France) in 2008.
From 2009 to 2013, He was undertaking postdoctoral research with Peter M.W.~Gill at the Australian National University (ANU).
From 2013 to 2017, he was a \textit{``Discovery Early Career Researcher Award''} recipient and, then, a senior lecturer at the ANU.
Since 2017, he holds a researcher position from the \textit{``Centre National de la Recherche Scientifique (CNRS)} at the \textit{Laboratoire de Chimie et Physique Quantiques} in Toulouse (France), and was awarded, in 2019, an ERC consolidator grant for the development of new excited-state methodologies.
\end{biography}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\newpage
\graphicalabstract{example-image-1x1}{Please check the journal's author guildines for whether a graphical abstract, key points, new findings, or other items are required for display in the Table of Contents.}

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@article{lees2010theoretical,
title={Theoretical maximum capacity as benchmark for empty vehicle redistribution in personal rapid transit},
author={Lees-Miller, John and Hammersley, John and Wilson, R},
journal={Transportation Research Record: Journal of the Transportation Research Board},
number={2146},
pages={76--83},
year={2010},
publisher={Transportation Research Board of the National Academies}
}