linjie/Paper_Uracil_collision
1
1
Fork 0
Code Issues Pull Requests Releases Wiki Activity

Merge branch 'master' of https://git.irsamc.ups-tlse.fr/linjie/Paper_Uracil_collision

Browse Source
This commit is contained in:
linjie zheng 2020-03-12 16:44:01 +01:00
commit 1dbd7253d4
1 changed files with 0 additions and 242 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

242
pyrene_dimer/pyrene.tex
View File

@ -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}