From e7301d19a9b9c4de330b488fbef7caf03b9b5e12 Mon Sep 17 00:00:00 2001 From: linjie Date: Thu, 12 Mar 2020 16:36:58 +0100 Subject: [PATCH] Delete 'pyrene_dimer/pyrene.tex' --- pyrene_dimer/pyrene.tex | 242 ---------------------------------------- 1 file changed, 242 deletions(-) delete mode 100644 pyrene_dimer/pyrene.tex diff --git a/pyrene_dimer/pyrene.tex b/pyrene_dimer/pyrene.tex deleted file mode 100644 index 16dfda0..0000000 --- a/pyrene_dimer/pyrene.tex +++ /dev/null @@ -1,242 +0,0 @@ - - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%% This is a (brief) model paper using the achemso class -%% The document class accepts keyval options, which should include -%% the target journal and optionally the manuscript type. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\documentclass[journal = inoraj ,manuscript=article]{achemso} - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%% Place any additional packages needed here. Only include packages -%% which are essential, to avoid problems later. Do NOT use any -%% packages which require e-TeX (for example etoolbox): the e-TeX -%% extensions are not currently available on the ACS conversion -%% servers. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\usepackage[version=3]{mhchem} % Formula subscripts using \ce{} - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%% If issues arise when submitting your manuscript, you may want to -%% un-comment the next line. This provides information on the -%% version of every file you have used. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%%\listfiles - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%% Place any additional macros here. Please use \newcommand* where -%% possible, and avoid layout-changing macros (which are not used -%% when typesetting). -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\newcommand*\mycommand[1]{\texttt{\emph{#1}}} - -%% Added by author -\usepackage{epstopdf} -\usepackage{graphicx} -\usepackage{tikz} -\usepackage{xcolor} -\usepackage{pgfplots} -\usepackage{epstopdf} -\usepackage{multirow} -\usepackage{array} -\usepackage[sort&compress]{natbib} -\usepackage{caption} -\newcommand{\red}[1]{{\color{red}#1}} -\newcommand{\blue}[1]{{\color{blue}#1}} -\newcommand{\dftbpapers}{dftb1,dftb2,SCC-dftb,augusto09} - - -\usetikzlibrary{calc,trees,positioning,arrows,chains,shapes.geometric,% - decorations.pathreplacing,decorations.pathmorphing,shapes,% - matrix,shapes.symbols,shadows} - -\newcolumntype{C}[1]{>{\centering\let\newline\\\arraybackslash\hspace{0pt}}m{#1}} - -\graphicspath{{images/}} - -\definecolor{cream}{RGB}{222,217,201} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%% Meta-data block -%% --------------- -%% Each author should be given as a separate \author command. -%% -%% Corresponding authors should have an e-mail given after the author -%% name as an \email command. Phone and fax numbers can be given -%% using \phone and \fax, respectively; this information is optional. -%% -%% The affiliation of authors is given after the authors; each -%% \affiliation command applies to all preceding authors not already -%% assigned an affiliation. -%% -%% The affiliation takes an option argument for the short name. This -%% will typically be something like "University of Somewhere". -%% -%% The \altaffiliation macro should be used for new address, etc. -%% On the other hand, \alsoaffiliation is used on a per author basis -%% when authors are associated with multiple institutions. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\author{a} -\affiliation[Universit\'e de Toulouse (UPS) and CNRS]{Laboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Universit\'e de Toulouse (UPS) and CNRS, 118 Route de Narbonne, F-31062 Toulouse, France} -\author{a} -\affiliation[Universit\'e de Toulouse (UPS) and CNRS]{Laboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Universit\'e de Toulouse (UPS) and CNRS, 118 Route de Narbonne, F-31062 Toulouse, France} -\author{a} -\affiliation[Universit\'e de Toulouse (UPS) and CNRS]{Laboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Universit\'e de Toulouse (UPS) and CNRS, 118 Route de Narbonne, F-31062 Toulouse, France} -\author{a} -\affiliation[Universit\'e de Toulouse (UPS) and CNRS]{Laboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Universit\'e de Toulouse (UPS) and CNRS, 118 Route de Narbonne, F-31062 Toulouse, France} -\email{a} -\phone{a} -\fax{a} - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%% The document title should be given as usual. Some journals require -%% a running title from the author: this should be supplied as an -%% optional argument to \title. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\title[An \textsf{achemso} demo] -{pyrene dimer} - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%% Some journals require a list of abbreviations or keywords to be -%% supplied. These should be set up here, and will be printed after -%% the title and author information, if needed. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%\abbreviations{PES,ISM,COSAC,FT-IR,MRCI+Q,CCD,CCSD(T),RCCSD(T),UCCSD(T),MP2, MBPT, BSSE, ZPE, DFT, SCC-DFTB, CM3, MD, MDPT} -\keywords{Molecular Dynamics, SCC-DFTB, Collision Induced Dissociation, Pyrene Dimer} - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%% The manuscript does not need to include \maketitle, which is -%% executed automatically. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - -\begin{document} - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%% The "tocentry" environment can be used to create an entry for the -%% graphical table of contents. It is given here as some journals -%% require that it is printed as part of the abstract page. It will -%% be automatically moved as appropriate. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%\begin{tocentry} -%\includegraphics[scale=0.1]{TOC.png} -%\end{tocentry} - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%% The abstract environment will automatically gobble the contents -%% if an abstract is not used by the target journal. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\begin{abstract} - -\end{abstract} - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%% Start the main part of the manuscript here. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\section{Introduction } - - - -\section{Computational Methods} \label{Comput_meth} - -\textbf{Exploration of the PES} - - -\textbf{Dynamics Collision Simulations} - - - - - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\section{Results and Discussion} \label{resul_disc} - - - \begin{figure} - \includegraphics[width=0.8\linewidth]{figure/dissoci-Ar.eps} - \centering - \caption{The pyrene dimer dissociation percentage after collision with Ar at different collision energy levels.} - \label{fig:dissoci-Ar} - \end{figure} - - - \begin{figure} - \includegraphics[width=0.8\linewidth]{figure/distribute-prot-Ar.eps} - \centering - \caption{The ratio of the mean energy of the two pyrene and the global energy of the dimer after the collision of pyrene dimer with Ar at different collision energy levels.} - \label{fig:distribute-prot-Ar} - \end{figure} - - - \begin{figure} - \includegraphics[width=0.8\linewidth]{figure/distribute-Ar.eps} - \centering - \caption{The energy of Ar after collision with pyrene dimer at different collision energy levels.} - \label{fig:distribute-Ar} - \end{figure} - - \begin{figure} - \includegraphics[width=0.8\linewidth]{figure/distribute-py.eps} - \centering - \caption{The global energy of the dimer (green line) and relative energy of the dimer (blue line) after collision with Ar at different collision energy levels.} - \label{fig:distribute-py} - \end{figure} - - - -\begin{table} - \begin{center} - \caption{The energy distribution after the collision of pyrene dimer with Ar at different collision energy. (E refers to the collision energy; E$_{dimer}$ refers to the the global energy of the pyrene dimer; E$_{Ar}$ refers to the energy of Ar; E$_{1}$ refers to the energy of one pyrene after collision; E$_{2}$ refers to the energy of the other pyrene; E$_{Re}$ refers to the relative energy of the pyrene dimer). All the energies are in eV.} - \label{tab:table1} - \begin{tabular}{c|c|c|c|c|c} - \textbf{E} & \textbf{E$_{dimer}$} & \textbf{E$_{Ar}$} & \textbf{E$_{1}$} & \textbf{E$_{2}$} & \textbf{E$_{Re}$}\\ - \hline - 2.5 & 0.17 & 1.67 & 0.25 & 0.25 & 0.19\\ - 5.0 & 0.29 & 3.56 & 0.40 & 0.41 & 0.39\\ - 7.5 & 0.42 & 5.39 & 0.55 & 0.56 & 0.63\\ - 10.0 & 0.53 & 7.29 & 0.71 & 0.71 & 0.81\\ - 12.5 & 0.64 & 9.28 & 0.90 & 0.85 & 0.91\\ - 15.0 & 0.73 & 11.2 & 1.01 & 1.03 & 1.06\\ - 17.5 & 0.82 & 13.15 & 1.16 & 1.23 & 1.17\\ - 20.0 & 0.88 & 15.15 & 1.38 & 1.30 & 1.29\\ - 22.5 & 0.96 & 17.09 & 1.53 & 1.51 & 1.39\\ - 25.0 & 1.03 & 19.12 & 1.63 & 1.69 & 1.47\\ - 27.5 & 1.09 & 21.13 & 1.79 & 1.83 & 1.49\\ - 30.0 & 1.16 & 23.03 & 2.17 & 1.97 & 1.55\\ - - \end{tabular} - \end{center} -\end{table} - - - - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\section{Conclusions} \label{Concl} - - - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%% The "Acknowledgement" section can be given in all manuscript -%% classes. This should be given within the "acknowledgement" -%% environment, which will make the correct section or running title. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\begin{acknowledgement} -The authors acknowledge the supercomputing facility of CALMIP for generous allocation -of computer resources (projects P1320 and P0059). The authors declare that there has -been no significant financial support for this work. -\end{acknowledgement} - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%% The same is true for Supporting Information, which should use the -%% suppinfo environment. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%% The appropriate \bibliography command should be placed here. -%% Notice that the class file automatically sets \bibliographystyle -%% and also names the section correctly. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%%\bibliography{biblio} -%\bibliographystyle{achemso} -\bibliography{biblio} - -\end{document}