thesis.tex.backup

% Sergio Pérez Conesa
% Abril 2019
% Sevilla
%draft seem to stop inverse search
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%%%%%%%%%%%%%%%%%%%%%%%% MARCADORES CHAPTER 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%% Caption: fuente y tamaño %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%% BIBLIOGRAFIA %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

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%%%%%%%%%%%%%   ESTILO DEL CAPITULO  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



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%%%%%%%%%%%%%%%%%%%%%%   CHAPTER   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

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%%%%%%%%%%%%%   TAMAÑO HOJA  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

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%%%%%%%%%%%%%%%%%%%%%%% GLOSSARIES AND LINKS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%nonumberlist para que no ponga número en la lista
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%Catching possible acronyms:
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%Glosaries Item%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Use \gls{md} in text. Do not use in captions.
\include{chapters/glosswords} 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\begin{document}   % COMIENZO DE DOCUMENTO
% %Página EXTRA PRINCIPIO
% \pagestyle{empty}
% \ 
% \newpage
% \ 
% \newpage
\includepdf[scale=1,pages=-]{./portadas/Tapa_Blanda_sin_sangrado.pdf}
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%%%%%%%%%%%%%% PAGINA DE TITULO %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{center}
\includegraphics[width=7cm]{./images/logotipo.jpeg}
\rule{\textwidth}{1.2pt}
DEPARTAMENTO DE QUÍMICA FÍSICA
\par
Programa de Doctorado de Química Teórica y Computacional

\vspace{4cm}

\begin{DoubleSpace}{\LARGE Computational Chemistry of Actinoids in Solution and Confined Media}
\end{DoubleSpace}
\end{center}

\vspace{2cm}

\begin{flushright}
{\Large
Sergio Pérez Conesa}\\
{\large Sevilla, 2019}
\end{flushright}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\newpage
\mbox{}
\thispagestyle{empty} % para que no se enumere esta página

\newpage
\thispagestyle{empty}

\begin{center}
\includegraphics[width=7cm]{./images/logotipo.jpeg}
\rule{\textwidth}{1.2pt}
DEPARTAMENTO DE QUÍMICA FÍSICA
\par
Programa de Doctorado de Química Teórica y Computacional
\vspace*{0.5cm}

Memoria presentada para optar al Grado de Doctor\\
 en Química por la Universidad de Sevilla.
%\par %Descomentar si no se ponen filas
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\begin{center}
\includegraphics[width=2.70cm]{./images/firma_SPC.png}
\end{center}
Sergio Pérez Conesa
\rule{\textwidth}{1.2pt}
\vspace*{0.4cm}%0.4 si firma digital. 2.4 de lo contrario
V$^\circ$ B$^\circ$ Directores de la Tesis
\par
\vspace*{0.5cm}
\includegraphics[width=2.70cm]{./images/firma_ESM.png}
\hspace*{3.5cm}
\includegraphics[width=2.0cm]{./images/firma_JMM.png}
\newline
Dr. Enrique Sánchez Marcos \hfill Dr. José Manuel Martínez Fernández
\rule{\textwidth}{1.2pt}
\end{center}

\newpage
\ 
\newpage
\thispagestyle{empty}
\vspace*{\fill}
\begin{center}
\begin{minipage}[c]{0.7\textwidth}
Me da vértigo el punto muerto\\
y la marcha atrás,\\
vivir en los atascos,\\
los frenos automáticos y el olor a gasoil.\\
Me angustia el cruce de miradas\\
la doble dirección de las palabras\\
y el obsceno guiñar de los semáforos.\\

Me arruinan las prisas y las faltas de estilo,\\
el paso obligatorio, las tardes de domingo\\
y hasta la línea recta.\\
Me enervan los que no tienen dudas\\
y aquellos que se aferran\\
a sus ideales sobre los de cualquiera.\\
Me cansa tanto tráfico\\
y tanto sinsentido,\\
parado frente al mar mientras que el mundo gira.\\


Francisco M. Ortega, (Fragmento en videoclip Standby de Extremoduro)\\
\end{minipage}
\end{center}
\vspace*{\fill}



\include{chapters/agradecimientos}          % Capítulo 1

\selectlanguage{english}

\pagestyle{index}
\cleartorecto
\tableofcontents % Indice general. Incluye automáticamente chapter, section, subsection...
\cleartorecto
\listoftables    % Indice de tablas. Incluye automáticamente tablas.
\cleartorecto
\listoffigures   % Indice de figuras. Incluye automáticamente figuras.
\newpage
%\glsaddall[types={acronym}] Si quieres que los acrónimos se definan antes del texto
%%%%%%%%%%%% UNCOMMENT
%\printacronyms % input files created by makeindex

%%%%%%%%%%%%%%%%%%%%
\setcounter{secnumdepth}{0}      % Profundidad hasta la que se numeran secciones,subsecciones,
                                 % si se pone a 0 no numera.
\include{chapters/abstract}     % Abstract

\mainmatter
\setcounter{secnumdepth}{3}      % Pone numero hasta las subsecciones
\maxtocdepth{subsubsection}      % Incluye en el indice las subsubsecciones

\pagestyle{mypagestyle}
\ChapFrame
\include{chapters/c1-intro}          % Capítulo 1
\ChapFrame
\include{chapters/c2-goals}          % Capítulo 1
\ChapFrame
\include{chapters/c3-methods}          % Capítulo 2
\ChapFrame
\chapter[]{A hydrated ion model of \ce{[UO2]^{2+}} in water: Structure, dynamics, and 
spectroscopy from classical molecular dynamics}\label{art1}
\section{
%Pérez-Conesa, S.; Torrico, F.; Martínez, J. M.; Pappalardo, R. R.; Sánchez
%Marcos, E. 
\textit{J. Chem. Phys.} \textbf{2016},\textit{ 145, 224502--224523}
}
\
\newpage
\ 
\newpage
\includepdf[scale=1,pages=-]{./articles/JCP_2016.pdf}
%\section*{Supplementary Material}
\addcontentsline{toc}{subsection}{Supplementary Material}
\newpage
\ 
\newpage
\includepdf[scale=1,pages=-]{./articles/SI_JCP_2016.pdf}
\ChapFrame
\chapter[]{A general study of actinyl hydration by molecular dynamics simulations using ab 
initio force fields}\label{art2}
\section{
%Pérez-Conesa, S.; Torrico, F.; Martínez, J. M.; Pappalardo, R. R.; Mar-
%cos, E. S. 
\textit{J. Chem. Phys.} \textbf{2019}, \textit{150, 104504--104514}
}
\newpage
\ 
\newpage
\includepdf[scale=1,pages=-]{./articles/JCP_2019.pdf}
\addcontentsline{toc}{subsection}{Supporting Information}
\includepdf[scale=1,pages=-]{./articles/SI_JCP_2019.pdf}
\ChapFrame
\chapter[]{Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A 
Combined X-ray Absorption Spectroscopy and Molecular Dynamics Study}\label{art3}
\section{
%Pérez-Conesa, S.; Martínez, J. M.; Pappalardo, R. R.; Sánchez Marcos, E.
\textit{Inorg. Chem.} \textbf{2018}, \textit{57, 8089--8097}
}
\newpage
\ 
\newpage
\includepdf[scale=1,pages=-]{./articles/IC_2018.pdf}
\newpage
\ 
\newpage
\addcontentsline{toc}{subsection}{Supplementary Material}
\includepdf[scale=1,pages=-]{./articles/SI_IC_2018.pdf}
\ChapFrame
\chapter[]{Combining EXAFS and Computer Simulations to
Refine the Structural Description of Actinyl in Water
}\label{art3.5}
\section{
Pending on publication 
}
\newpage
\ 
\newpage
\includepdf[scale=1,pages=-]{./articles/actinyl_XAS.pdf}
\addcontentsline{toc}{subsection}{Supplementary Material}\newpage
\ 
\newpage
\includepdf[scale=1,pages=-]{./articles/SI_actinyl_XAS.pdf}
\ChapFrame
\chapter[Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: MD Using an Ab 
Initio Potential]{Hydration and Diffusion Mechanism of Uranyl in 
Montmorillonite Clay: Molecular 
Dynamics Using an Ab Initio Potential}\label{art4}
\section{
%Pérez-Conesa, S.; Martinez, J. M.; Sanchez Marcos, E. 
\textit{J. Phys. Chem. C} \textbf{2017}, \textit{121, 27437--27444}
}
\newpage
\ 
\newpage
\includepdf[scale=1,pages=-]{./articles/JPCC_2017.pdf}
\addcontentsline{toc}{subsection}{Supporting Information}
\includepdf[scale=1,pages=-]{./articles/SI_JPCC_2017.pdf}
\include{chapters/section-erratum}
\ChapFrame
\chapter[]{A local fingerprint for hydrophobicity and hydrophilicity: from methane to 
peptides}\label{art5}
\section{
%Pérez-Conesa, S.; Piaggi, P. M.; Parrinello, M. 
\textit{J. Chem. Phys.} \textbf{2019}, \textit{150,204103--204108}
}\label{art5_sec1}
\newpage
\ 
\newpage
\includepdf[scale=1,pages=-]{./articles/JCP_19_Parrinello.pdf}
\addcontentsline{toc}{subsection}{Supporting Information}
\includepdf[scale=1,pages=-]{./articles/SI_JCP_19_Parrinello.pdf}

\include{chapters/section-uranyl-fingerprint}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% apéndices %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\ChapFrame
\include{chapters/c4-results-discussion}     % Capítulo 4
\ChapFrame
\include{chapters/c5-conclusion}     % Capítulo 5
%%Página EXTRA FINAL
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\end{document}   % FIN DE DOCUMENTO