Upload files to 'pyrene_dimer'
This commit is contained in:
parent
c003234587
commit
c129c74247
242
pyrene_dimer/pyrene.tex
Normal file
242
pyrene_dimer/pyrene.tex
Normal file
@ -0,0 +1,242 @@
|
||||
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
%% 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}
|
||||
Loading…
Reference in New Issue
Block a user