\relax \providecommand\hyper@newdestlabel[2]{} \FN@pp@footnotehinttrue \citation{deMonNano2009} \citation{Elstner1998} \citation{Gaus2013para} \citation{Li1998,Thompson2003,Rapacioli2009corr} \citation{Rapacioli2009corr,Elstner2001,Zhechkov2005} \citation{Simon2012,Odutola1980} \@writefile{toc}{\contentsline {chapter}{\numberline {3}Exploration of Structural and Energetic Properties}{49}{chapter.3}\protected@file@percent } \@writefile{lof}{\addvspace {10\p@ }} \@writefile{lot}{\addvspace {10\p@ }} \newlabel{chap:structure}{{3}{49}{Exploration of Structural and Energetic Properties}{chapter.3}{}} \citation{Sugita1999,Sugita2000,Earl2005} \citation{Elstner1998} \citation{Nose1984M,Hoover1985} \citation{Douady2009} \@writefile{toc}{\contentsline {section}{\numberline {3.1}Computational Details}{50}{section.3.1}\protected@file@percent } \newlabel{sec:structure-methods}{{3.1}{50}{Computational Details}{section.3.1}{}} \@writefile{toc}{\contentsline {subsection}{\numberline {3.1.1}SCC-DFTB Potential}{50}{subsection.3.1.1}\protected@file@percent } \@writefile{brf}{\backcite{deMonNano2009}{{50}{3.1.1}{subsection.3.1.1}}} \@writefile{brf}{\backcite{Elstner1998}{{50}{3.1.1}{subsection.3.1.1}}} \@writefile{brf}{\backcite{Gaus2013para}{{50}{3.1.1}{subsection.3.1.1}}} \@writefile{brf}{\backcite{Li1998}{{50}{3.1.1}{subsection.3.1.1}}} \@writefile{brf}{\backcite{Rapacioli2009corr}{{50}{3.1.1}{subsection.3.1.1}}} \@writefile{brf}{\backcite{Thompson2003}{{50}{3.1.1}{subsection.3.1.1}}} \@writefile{brf}{\backcite{Rapacioli2009corr}{{50}{3.1.1}{subsection.3.1.1}}} \@writefile{brf}{\backcite{Elstner2001}{{50}{3.1.1}{subsection.3.1.1}}} \@writefile{brf}{\backcite{Zhechkov2005}{{50}{3.1.1}{subsection.3.1.1}}} \@writefile{brf}{\backcite{Simon2012}{{50}{3.1.1}{subsection.3.1.1}}} \@writefile{brf}{\backcite{Odutola1980}{{50}{3.1.1}{subsection.3.1.1}}} \@writefile{toc}{\contentsline {subsection}{\numberline {3.1.2}SCC-DFTB Exploration of PES}{50}{subsection.3.1.2}\protected@file@percent } \@writefile{brf}{\backcite{Earl2005}{{50}{3.1.2}{subsection.3.1.2}}} \@writefile{brf}{\backcite{Sugita1999}{{50}{3.1.2}{subsection.3.1.2}}} \@writefile{brf}{\backcite{Sugita2000}{{50}{3.1.2}{subsection.3.1.2}}} \@writefile{brf}{\backcite{Elstner1998}{{50}{3.1.2}{subsection.3.1.2}}} \citation{Nose1984M,Hoover1985} \citation{Wolken2000,Pedersen2014} \citation{Weigend2005,Weigend2006} \citation{GaussianCode} \citation{Boys2002} \@writefile{brf}{\backcite{Nose1984M}{{51}{3.1.2}{subsection.3.1.2}}} \@writefile{brf}{\backcite{Hoover1985}{{51}{3.1.2}{subsection.3.1.2}}} \@writefile{brf}{\backcite{Douady2009}{{51}{3.1.2}{subsection.3.1.2}}} \@writefile{brf}{\backcite{Nose1984M}{{51}{3.1.2}{subsection.3.1.2}}} \@writefile{brf}{\backcite{Hoover1985}{{51}{3.1.2}{subsection.3.1.2}}} \@writefile{brf}{\backcite{Wolken2000}{{51}{3.1.2}{subsection.3.1.2}}} \@writefile{brf}{\backcite{Pedersen2014}{{51}{3.1.2}{subsection.3.1.2}}} \@writefile{toc}{\contentsline {subsection}{\numberline {3.1.3}MP2 Geometry Optimizations, Relative and Binding Energies}{51}{subsection.3.1.3}\protected@file@percent } \@writefile{brf}{\backcite{Weigend2005}{{51}{3.1.3}{subsection.3.1.3}}} \@writefile{brf}{\backcite{Weigend2006}{{51}{3.1.3}{subsection.3.1.3}}} \@writefile{brf}{\backcite{GaussianCode}{{51}{3.1.3}{subsection.3.1.3}}} \@writefile{lof}{\contentsline {figure}{\numberline {3.1}{\ignorespaces Structures of the two protonated uracil isomers, u178 (keto-enol form) and u138 (di-keto form), used as initial conditions in the PTMD simulations.\relax }}{52}{figure.caption.9}\protected@file@percent } \newlabel{uracil_s}{{3.1}{52}{Structures of the two protonated uracil isomers, u178 (keto-enol form) and u138 (di-keto form), used as initial conditions in the PTMD simulations.\relax }{figure.caption.9}{}} \@writefile{brf}{\backcite{Boys2002}{{52}{3.1.3}{subsection.3.1.3}}} \@writefile{toc}{\contentsline {subsection}{\numberline {3.1.4}Structure Classification}{52}{subsection.3.1.4}\protected@file@percent } \citation{Keesee1989,Gilligan2000,Sennikov2005,Cabellos2016,Orabi2013,Bommer2016,Rodgers2003,Van2004,Gibb2004,Tielens2005,Parise2005,Boogert2015,Dulieu2010,Michoulier2018} \citation{Kulmala2004} \citation{Ziereis1986} \citation{Perkins1984,Arnold1997} \citation{Dunne2016} \citation{Kirkby2011} \citation{Perkins1984,Herbine1985,Stockman1992,Hulthe1997,Wang1998,Chang1998,Jiang1999,Hvelplund2010,Douady2009,Douady2008,Morrell2010,Bacelo2002,Galashev2013} \citation{Perkins1984} \citation{Hulthe1997} \citation{Hvelplund2010} \citation{Lee1996,Chang1998,Skurski1998,Jiang1999,Donaldson1999,Sadlej1999,Hvelplund2010,Bacelo2002,Galashev2013} \citation{Lee1996} \citation{Bacelo2002} \citation{Douady2008,Kozack1992polar} \citation{Morrell2010} \citation{Pei2015} \citation{Walters2018} \@writefile{toc}{\contentsline {section}{\numberline {3.2}Structural and Energetic Properties of Ammonium/Ammonia including Water Clusters}{53}{section.3.2}\protected@file@percent } \newlabel{sec:ammoniumwater}{{3.2}{53}{Structural and Energetic Properties of Ammonium/Ammonia including Water Clusters}{section.3.2}{}} \@writefile{toc}{\contentsline {subsection}{\numberline {3.2.1}General introduction}{53}{subsection.3.2.1}\protected@file@percent } \@writefile{brf}{\backcite{Tielens2005}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Keesee1989}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Gilligan2000}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Sennikov2005}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Cabellos2016}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Orabi2013}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Bommer2016}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Rodgers2003}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Van2004}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Gibb2004}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Parise2005}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Boogert2015}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Dulieu2010}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Michoulier2018}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Kulmala2004}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Ziereis1986}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Perkins1984}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Arnold1997}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Dunne2016}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Kirkby2011}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Douady2009}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Perkins1984}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Herbine1985}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Stockman1992}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Hulthe1997}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Wang1998}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Chang1998}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Jiang1999}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Hvelplund2010}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Douady2008}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Morrell2010}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Bacelo2002}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Galashev2013}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Perkins1984}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Hulthe1997}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Hvelplund2010}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Chang1998}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Jiang1999}{{53}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Hvelplund2010}{{53}{3.2.1}{subsection.3.2.1}}} \citation{Choi2010,Choi2013,Korchagina2017,Simon2019} \citation{Simon2012,Simon2013water} \citation{Korchagina2016} \citation{Simon2017formation} \citation{Winget2003} \citation{Gaus2013para} \@writefile{brf}{\backcite{Bacelo2002}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Galashev2013}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Lee1996}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Skurski1998}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Donaldson1999}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Sadlej1999}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Lee1996}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Bacelo2002}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Douady2008}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Kozack1992polar}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Morrell2010}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Pei2015}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Walters2018}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Korchagina2017}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Choi2010}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Choi2013}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Simon2019}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Simon2012}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Simon2013water}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Korchagina2016}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Simon2017formation}{{54}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Winget2003}{{54}{3.2.1}{subsection.3.2.1}}} \citation{Thompson2003,Rapacioli2009} \citation{Simon2019} \@writefile{brf}{\backcite{Gaus2013para}{{55}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Rapacioli2009}{{55}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Thompson2003}{{55}{3.2.1}{subsection.3.2.1}}} \@writefile{brf}{\backcite{Simon2019}{{55}{3.2.1}{subsection.3.2.1}}} \@writefile{toc}{\contentsline {subsection}{\numberline {3.2.2}Results and Discussion}{55}{subsection.3.2.2}\protected@file@percent } \@writefile{toc}{\contentsline {subsubsection}{\numberline {3.2.2.1}Dissociation Curves and SCC-DFTB Potential}{55}{subsubsection.3.2.2.1}\protected@file@percent } \@writefile{lof}{\contentsline {figure}{\numberline {3.2}{\ignorespaces Binding energies of (H$_2$O){NH$_4$}$^+$ as a function of the N---O distance at MP2/Def2TZVP (plain black), MP2/Def2TZVP with BSSE correction (dotted black), original SCC-DFTB (plain red), SCC-DFTB (0.14/1.28) (dotted red) and SCC-DFTB (0.12/1.16) (dashed red) levels of theory.\relax }}{56}{figure.caption.10}\protected@file@percent } \newlabel{fig:E_nh4}{{3.2}{56}{Binding energies of (H$_2$O){NH$_4$}$^+$ as a function of the N---O distance at MP2/Def2TZVP (plain black), MP2/Def2TZVP with BSSE correction (dotted black), original SCC-DFTB (plain red), SCC-DFTB (0.14/1.28) (dotted red) and SCC-DFTB (0.12/1.16) (dashed red) levels of theory.\relax }{figure.caption.10}{}} \citation{Winget2003,Gaus2013para} \@writefile{lof}{\contentsline {figure}{\numberline {3.3}{\ignorespaces Binding energies of (H$_2$O){NH$_3$} as a function of the N---O distance at MP2/Def2TZVP (plain black), MP2/Def2TZVP with BSSE correction (dotted black), original SCC-DFTB (plain red), SCC-DFTB (0.14/1.28) (dotted red) and SCC-DFTB (0.12/1.16) (dashed red) levels of theory.\relax }}{57}{figure.caption.11}\protected@file@percent } \newlabel{fig:E_nh3}{{3.3}{57}{Binding energies of (H$_2$O){NH$_3$} as a function of the N---O distance at MP2/Def2TZVP (plain black), MP2/Def2TZVP with BSSE correction (dotted black), original SCC-DFTB (plain red), SCC-DFTB (0.14/1.28) (dotted red) and SCC-DFTB (0.12/1.16) (dashed red) levels of theory.\relax }{figure.caption.11}{}} \citation{Wang1998,Jiang1999} \citation{Wang1998,Jiang1999} \citation{Douady2008} \@writefile{brf}{\backcite{Gaus2013para}{{58}{3.2.2.1}{figure.caption.11}}} \@writefile{brf}{\backcite{Winget2003}{{58}{3.2.2.1}{figure.caption.11}}} \@writefile{lof}{\contentsline {figure}{\numberline {3.4}{\ignorespaces Structure of (H$_2$O){NH$_4$}$^+$ obtained from geometry optimization at the SCC-DFTB 0.14/1.28 (right) and original SCC-DFTB (left) levels.\relax }}{58}{figure.caption.12}\protected@file@percent } \newlabel{dimers}{{3.4}{58}{Structure of (H$_2$O){NH$_4$}$^+$ obtained from geometry optimization at the SCC-DFTB 0.14/1.28 (right) and original SCC-DFTB (left) levels.\relax }{figure.caption.12}{}} \@writefile{toc}{\contentsline {subsubsection}{\numberline {3.2.2.2}Small Species: (H$_2$O)$_{1-3}${NH$_4$}$^+$ and (H$_2$O)$_{1-3}${NH$_3$}}{58}{subsubsection.3.2.2.2}\protected@file@percent } \@writefile{brf}{\backcite{Wang1998}{{59}{3.2.2.2}{subsubsection.3.2.2.2}}} \@writefile{brf}{\backcite{Jiang1999}{{59}{3.2.2.2}{subsubsection.3.2.2.2}}} \@writefile{brf}{\backcite{Wang1998}{{59}{3.2.2.2}{subsubsection.3.2.2.2}}} \@writefile{brf}{\backcite{Jiang1999}{{59}{3.2.2.2}{subsubsection.3.2.2.2}}} \@writefile{brf}{\backcite{Douady2008}{{59}{3.2.2.2}{subsubsection.3.2.2.2}}} \@writefile{lof}{\contentsline {figure}{\numberline {3.5}{\ignorespaces Structure of 1-a and 1$^\prime $-a isomers obtained at the SCC-DFTB level and corresponding structures obtained at MP2/Def2TZVP level (1-a$^*$ and 1$^\prime $-a$^*$ isomers). Selected bond lengths are in \r A.\relax }}{59}{figure.caption.13}\protected@file@percent } \newlabel{fig:nh3-nh4-1w}{{3.5}{59}{Structure of 1-a and 1$^\prime $-a isomers obtained at the SCC-DFTB level and corresponding structures obtained at MP2/Def2TZVP level (1-a$^*$ and 1$^\prime $-a$^*$ isomers). Selected bond lengths are in \AA .\relax }{figure.caption.13}{}} \@writefile{lof}{\contentsline {figure}{\numberline {3.6}{\ignorespaces Structure of 2-a and 2$^\prime $-a isomers obtained at the SCC-DFTB level and corresponding structures obtained at MP2/Def2TZVP level (2-a$^*$, 2$^\prime $-a$^*$ isomers). Selected bond lengths are in \r A.\relax }}{59}{figure.caption.14}\protected@file@percent } \newlabel{fig:nh3-nh4-2-3w}{{3.6}{59}{Structure of 2-a and 2$^\prime $-a isomers obtained at the SCC-DFTB level and corresponding structures obtained at MP2/Def2TZVP level (2-a$^*$, 2$^\prime $-a$^*$ isomers). Selected bond lengths are in \AA .\relax }{figure.caption.14}{}} \citation{Wang1998,Jiang1999,Douady2008,Lee2004,Douady2009,Morrell2010} \@writefile{lof}{\contentsline {figure}{\numberline {3.7}{\ignorespaces Structure of 3-a, 3-b and 3$^\prime $-a isomers obtained at the SCC-DFTB level and corresponding structures obtained at MP2/Def2TZVP level (3-a$^*$, 3-b$^*$ and 3$^\prime $-a$^*$ isomers). Selected bond lengths are in \r A.\relax }}{60}{figure.caption.15}\protected@file@percent } \newlabel{fig:nh3-nh4-3w}{{3.7}{60}{Structure of 3-a, 3-b and 3$^\prime $-a isomers obtained at the SCC-DFTB level and corresponding structures obtained at MP2/Def2TZVP level (3-a$^*$, 3-b$^*$ and 3$^\prime $-a$^*$ isomers). Selected bond lengths are in \AA .\relax }{figure.caption.15}{}} \@writefile{brf}{\backcite{Douady2009}{{60}{3.2.2.2}{table.caption.16}}} \@writefile{brf}{\backcite{Wang1998}{{60}{3.2.2.2}{table.caption.16}}} \@writefile{brf}{\backcite{Jiang1999}{{60}{3.2.2.2}{table.caption.16}}} \@writefile{brf}{\backcite{Douady2008}{{60}{3.2.2.2}{table.caption.16}}} \@writefile{brf}{\backcite{Morrell2010}{{60}{3.2.2.2}{table.caption.16}}} \@writefile{brf}{\backcite{Lee2004}{{60}{3.2.2.2}{table.caption.16}}} \citation{Wang1998,Jiang1999,Douady2008,Lee2004,Pickard2005} \citation{Chang1998,Wang1998} \citation{Jiang1999} \@writefile{lot}{\contentsline {table}{\numberline {3.1}{\ignorespaces Relative binding energies $\Delta E_{bind.}^{whole}$ and $\Delta E_{bind.}^{sep.}$ of the low-energy isomers of (H$_2$O)$_{1-3}${NH$_4$}$^+$ and (H$_2$O)$_{1-3}${NH$_3$} clusters. Values are given in kcal.mol$^{-1}$.\relax }}{61}{table.caption.16}\protected@file@percent } \newlabel{reBindE-small}{{3.1}{61}{Relative binding energies $\Delta E_{bind.}^{whole}$ and $\Delta E_{bind.}^{sep.}$ of the low-energy isomers of (H$_2$O)$_{1-3}${NH$_4$}$^+$ and (H$_2$O)$_{1-3}${NH$_3$} clusters. Values are given in kcal.mol$^{-1}$.\relax }{table.caption.16}{}} \@writefile{toc}{\contentsline {subsubsection}{\numberline {3.2.2.3}Properties of (H$_2$O)$_{4-10}${NH$_4$}$^+$ Clusters}{61}{subsubsection.3.2.2.3}\protected@file@percent } \@writefile{brf}{\backcite{Wang1998}{{61}{3.2.2.3}{subsubsection.3.2.2.3}}} \@writefile{brf}{\backcite{Jiang1999}{{61}{3.2.2.3}{subsubsection.3.2.2.3}}} \@writefile{brf}{\backcite{Douady2008}{{61}{3.2.2.3}{subsubsection.3.2.2.3}}} \@writefile{brf}{\backcite{Lee2004}{{61}{3.2.2.3}{subsubsection.3.2.2.3}}} \@writefile{brf}{\backcite{Pickard2005}{{61}{3.2.2.3}{subsubsection.3.2.2.3}}} \@writefile{brf}{\backcite{Wang1998}{{61}{3.2.2.3}{subsubsection.3.2.2.3}}} \@writefile{brf}{\backcite{Chang1998}{{61}{3.2.2.3}{subsubsection.3.2.2.3}}} \@writefile{brf}{\backcite{Jiang1999}{{61}{3.2.2.3}{subsubsection.3.2.2.3}}} \@writefile{lot}{\contentsline {table}{\numberline {3.2}{\ignorespaces Relative binding energies $\Delta E_{bind.}^{whole}$ and $\Delta E_{bind.}^{sep.}$ of the five lowest-energy isomers of (H$_2$O)$_{4-10}${NH$_4$}$^+$ and (H$_2$O)$_{4-10}${NH$_3$}. Binding energies are given in kcal\IeC {\textperiodcentered }mol\textsuperscript {-1}.\relax }}{62}{table.caption.18}\protected@file@percent } \newlabel{reBindE}{{3.2}{62}{Relative binding energies $\Delta E_{bind.}^{whole}$ and $\Delta E_{bind.}^{sep.}$ of the five lowest-energy isomers of (H$_2$O)$_{4-10}${NH$_4$}$^+$ and (H$_2$O)$_{4-10}${NH$_3$}. Binding energies are given in kcal·mol\textsuperscript {-1}.\relax }{table.caption.18}{}} \citation{Douady2008,Morrell2010} \citation{Jiang1999} \@writefile{lof}{\contentsline {figure}{\numberline {3.8}{\ignorespaces Five lowest-energy isomers of (H$_2$O)$_{4-6}${NH$_4$}$^+$ and corresponding relative energies at MP2/Def2TZVP level with (bold) and without ZPVE (roman) correction and SCC-DFTB level (italic). Relative energies are given in kcal\IeC {\textperiodcentered }mol\textsuperscript {-1}.\relax }}{63}{figure.caption.17}\protected@file@percent } \newlabel{fig:nh4-4-6w}{{3.8}{63}{Five lowest-energy isomers of (H$_2$O)$_{4-6}${NH$_4$}$^+$ and corresponding relative energies at MP2/Def2TZVP level with (bold) and without ZPVE (roman) correction and SCC-DFTB level (italic). Relative energies are given in kcal·mol\textsuperscript {-1}.\relax }{figure.caption.17}{}} \@writefile{brf}{\backcite{Douady2008}{{63}{3.2.2.3}{table.caption.18}}} \@writefile{brf}{\backcite{Morrell2010}{{63}{3.2.2.3}{table.caption.18}}} \@writefile{brf}{\backcite{Jiang1999}{{63}{3.2.2.3}{table.caption.18}}} \citation{Douady2008} \citation{Morrell2010} \citation{Wang1998} \citation{Douady2008} \citation{Douady2008} \citation{Douady2008} \citation{Morrell2010} \@writefile{brf}{\backcite{Douady2008}{{64}{3.2.2.3}{table.caption.18}}} \@writefile{brf}{\backcite{Morrell2010}{{64}{3.2.2.3}{table.caption.18}}} \@writefile{brf}{\backcite{Wang1998}{{64}{3.2.2.3}{table.caption.18}}} \@writefile{brf}{\backcite{Douady2008}{{64}{3.2.2.3}{table.caption.18}}} \citation{Douady2008} \citation{Douady2008} \@writefile{brf}{\backcite{Douady2008}{{65}{3.2.2.3}{table.caption.18}}} \@writefile{brf}{\backcite{Douady2008}{{65}{3.2.2.3}{table.caption.18}}} \@writefile{brf}{\backcite{Morrell2010}{{65}{3.2.2.3}{table.caption.18}}} \@writefile{brf}{\backcite{Douady2008}{{65}{3.2.2.3}{figure.caption.19}}} \@writefile{brf}{\backcite{Douady2008}{{65}{3.2.2.3}{figure.caption.19}}} \citation{Douady2008} \citation{Douady2008} \@writefile{lof}{\contentsline {figure}{\numberline {3.9}{\ignorespaces The five low-energy isomers of clusters (H$_2$O)$_{7-10}${NH$_4$}$^+$ and the associated relative energies (in kcal\IeC {\textperiodcentered }mol\textsuperscript {-1}) at MP2/Def2TZVP level with (bold) and without ZPVE correction and SCC-DFTB level (italic).\relax }}{66}{figure.caption.19}\protected@file@percent } \newlabel{fig:nh4-7-10w}{{3.9}{66}{The five low-energy isomers of clusters (H$_2$O)$_{7-10}${NH$_4$}$^+$ and the associated relative energies (in kcal·mol\textsuperscript {-1}) at MP2/Def2TZVP level with (bold) and without ZPVE correction and SCC-DFTB level (italic).\relax }{figure.caption.19}{}} \@writefile{brf}{\backcite{Douady2008}{{66}{3.2.2.3}{figure.caption.19}}} \citation{Douady2008} \citation{Douady2008} \@writefile{brf}{\backcite{Douady2008}{{67}{3.2.2.3}{figure.caption.19}}} \@writefile{brf}{\backcite{Douady2008}{{67}{3.2.2.3}{figure.caption.19}}} \@writefile{brf}{\backcite{Douady2008}{{67}{3.2.2.3}{figure.caption.19}}} \citation{Lee1996} \citation{Bacelo2002} \citation{Bacelo2002} \@writefile{toc}{\contentsline {subsubsection}{\numberline {3.2.2.4}Properties of (H$_2$O)$_{4-10}${NH$_3$} Clusters}{68}{subsubsection.3.2.2.4}\protected@file@percent } \@writefile{brf}{\backcite{Lee1996}{{68}{3.2.2.4}{subsubsection.3.2.2.4}}} \@writefile{brf}{\backcite{Bacelo2002}{{68}{3.2.2.4}{subsubsection.3.2.2.4}}} \@writefile{brf}{\backcite{Bacelo2002}{{68}{3.2.2.4}{subsubsection.3.2.2.4}}} \@writefile{lof}{\contentsline {figure}{\numberline {3.10}{\ignorespaces The five low-energy isomers of cluster (H$_2$O)$_{4-7}${NH$_3$} and the associated relative energies (in kcal\IeC {\textperiodcentered }mol\textsuperscript {-1}) at MP2/Def2TZVP level with (bold) and without ZPVE correction and SCC-DFTB level (italic).\relax }}{69}{figure.caption.20}\protected@file@percent } \newlabel{fig:nh3-4-7w}{{3.10}{69}{The five low-energy isomers of cluster (H$_2$O)$_{4-7}${NH$_3$} and the associated relative energies (in kcal·mol\textsuperscript {-1}) at MP2/Def2TZVP level with (bold) and without ZPVE correction and SCC-DFTB level (italic).\relax }{figure.caption.20}{}} \@writefile{lof}{\contentsline {figure}{\numberline {3.11}{\ignorespaces The five low-energy isomers of clusters (H$_2$O)$_{8-10}${NH$_3$} and the associated relative energies (in kcal\IeC {\textperiodcentered }mol\textsuperscript {-1}) at MP2/Def2TZVP level with (bold) and without ZPVE correction and SCC-DFTB level (italic).\relax }}{72}{figure.caption.21}\protected@file@percent } \newlabel{fig:nh3-8-10w}{{3.11}{72}{The five low-energy isomers of clusters (H$_2$O)$_{8-10}${NH$_3$} and the associated relative energies (in kcal·mol\textsuperscript {-1}) at MP2/Def2TZVP level with (bold) and without ZPVE correction and SCC-DFTB level (italic).\relax }{figure.caption.21}{}} \citation{Kazimirski2003,Douady2009,Bandow2006} \citation{Douady2009} \@writefile{toc}{\contentsline {subsubsection}{\numberline {3.2.2.5}Properties of (H$_2$O)$_{20}${NH$_4$}$^+$ Cluster}{73}{subsubsection.3.2.2.5}\protected@file@percent } \@writefile{brf}{\backcite{Douady2009}{{73}{3.2.2.5}{subsubsection.3.2.2.5}}} \@writefile{brf}{\backcite{Kazimirski2003}{{73}{3.2.2.5}{subsubsection.3.2.2.5}}} \@writefile{brf}{\backcite{Bandow2006}{{73}{3.2.2.5}{subsubsection.3.2.2.5}}} \@writefile{brf}{\backcite{Douady2009}{{73}{3.2.2.5}{subsubsection.3.2.2.5}}} \@writefile{lof}{\contentsline {figure}{\numberline {3.12}{\ignorespaces The five low-energy isomers of cluster (H$_2$O)$_{20}${NH$_4$}$^{+}$ (a) and (H$_2$O)$_{20}${NH$_3$} (b) at SCC-DFTB level.\relax }}{74}{figure.caption.22}\protected@file@percent } \newlabel{fig:nh3-nh4-20w}{{3.12}{74}{The five low-energy isomers of cluster (H$_2$O)$_{20}${NH$_4$}$^{+}$ (a) and (H$_2$O)$_{20}${NH$_3$} (b) at SCC-DFTB level.\relax }{figure.caption.22}{}} \@writefile{toc}{\contentsline {subsection}{\numberline {3.2.3}Conclusions for Ammonium/Ammonia Including Water Clusters}{74}{subsection.3.2.3}\protected@file@percent } \citation{Maclot2011,Domaracka2012,Markush2016,Castrovilli2017} \citation{Wincel2009} \citation{Boudaiffa2000} \citation{Smyth2011,Siefermann2011,Alizadeh2013} \citation{Rasmussen2010} \@writefile{toc}{\contentsline {section}{\numberline {3.3}Structural and Energetic Properties of Protonated Uracil Water Clusters}{75}{section.3.3}\protected@file@percent } \newlabel{structureUH}{{3.3}{75}{Structural and Energetic Properties of Protonated Uracil Water Clusters}{section.3.3}{}} \@writefile{toc}{\contentsline {subsection}{\numberline {3.3.1}General introduction}{75}{subsection.3.3.1}\protected@file@percent } \@writefile{brf}{\backcite{Castrovilli2017}{{75}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Maclot2011}{{75}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Domaracka2012}{{75}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Markush2016}{{75}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Wincel2009}{{75}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Boudaiffa2000}{{75}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Smyth2011}{{75}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Siefermann2011}{{75}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Alizadeh2013}{{75}{3.3.1}{subsection.3.3.1}}} \citation{Coates2018} \citation{Nelson1994,Sadr2014,Molina2016} \citation{Bakker2008} \citation{Shishkin2000,Gadre2000,Van2001diffu,Gaigeot2001,Danilov2006,Bacchus2015} \citation{Gadre2000,Van2001diffu,Gaigeot2001,Danilov2006,Bacchus2015} \citation{Gaigeot2001} \citation{Shishkin2000} \citation{Bacchus2015} \citation{Danilov2006} \citation{Bacchus2015} \citation{Gadre2000} \citation{Danilov2006,Bacchus2015} \citation{Braud2019} \@writefile{brf}{\backcite{Rasmussen2010}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Coates2018}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Nelson1994}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Sadr2014}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Molina2016}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Bakker2008}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Shishkin2000}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Gadre2000}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Van2001diffu}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Gaigeot2001}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Danilov2006}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Bacchus2015}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Gadre2000}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Van2001diffu}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Gaigeot2001}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Danilov2006}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Bacchus2015}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Gaigeot2001}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Shishkin2000}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Bacchus2015}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Danilov2006}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Bacchus2015}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Gadre2000}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Danilov2006}{{76}{3.3.1}{subsection.3.3.1}}} \@writefile{brf}{\backcite{Bacchus2015}{{76}{3.3.1}{subsection.3.3.1}}} \citation{Dalleska1993} \citation{Zamith2012} \@writefile{brf}{\backcite{Braud2019}{{77}{3.3.1}{subsection.3.3.1}}} \@writefile{toc}{\contentsline {subsection}{\numberline {3.3.2}Results and Discussion}{77}{subsection.3.3.2}\protected@file@percent } \@writefile{toc}{\contentsline {subsubsection}{\numberline {3.3.2.1}Experimental Results}{77}{subsubsection.3.3.2.1}\protected@file@percent } \newlabel{exp_ur}{{3.3.2.1}{77}{Experimental Results}{subsubsection.3.3.2.1}{}} \citation{Myers2007} \citation{Zamith2012} \@writefile{lof}{\contentsline {figure}{\numberline {3.13}{\ignorespaces Time-of-flight of mass spectrum obtained by colliding (H$_2$O)$_{7}$UH$^+$ with Ne at 7.2 eV center of mass collision energy (93.5 eV in the laboratory frame).}}{78}{figure.caption.23}\protected@file@percent } \newlabel{mass7w}{{3.13}{78}{Time-of-flight of mass spectrum obtained by colliding (H$_2$O)$_{7}$UH$^+$ with Ne at 7.2 eV center of mass collision energy (93.5 eV in the laboratory frame)}{figure.caption.23}{}} \@writefile{brf}{\backcite{Dalleska1993}{{78}{3.3.2.1}{figure.caption.23}}} \@writefile{brf}{\backcite{Zamith2012}{{78}{3.3.2.1}{figure.caption.23}}} \newlabel{cross-section-geo}{{3.3}{78}{Experimental Results}{equation.3.3.3}{}} \@writefile{brf}{\backcite{Myers2007}{{78}{3.3.2.1}{equation.3.3.3}}} \citation{Dalleska1993} \citation{Dalleska1993,Hansen2009} \citation{Wincel2009} \citation{Bakker2008} \citation{Dalleska1993,Hansen2009} \citation{Wincel2009} \citation{Dalleska1993} \citation{Zamith2012} \citation{Dalleska1993} \citation{Zamith2012} \@writefile{brf}{\backcite{Zamith2012}{{79}{3.3.2.1}{equation.3.3.3}}} \@writefile{brf}{\backcite{Dalleska1993}{{79}{3.3.2.1}{equation.3.3.3}}} \@writefile{brf}{\backcite{Dalleska1993}{{79}{3.3.2.1}{equation.3.3.3}}} \@writefile{brf}{\backcite{Hansen2009}{{79}{3.3.2.1}{equation.3.3.3}}} \@writefile{brf}{\backcite{Wincel2009}{{79}{3.3.2.1}{equation.3.3.3}}} \@writefile{brf}{\backcite{Bakker2008}{{79}{3.3.2.1}{equation.3.3.3}}} \@writefile{brf}{\backcite{Dalleska1993}{{79}{3.3.2.1}{equation.3.3.3}}} \@writefile{brf}{\backcite{Hansen2009}{{79}{3.3.2.1}{equation.3.3.3}}} \@writefile{brf}{\backcite{Wincel2009}{{79}{3.3.2.1}{equation.3.3.3}}} \@writefile{lof}{\contentsline {figure}{\numberline {3.14}{\ignorespaces Fragmentation cross sections of clusters (H$_2$O)$_{n-1}$UH$^+$ at a collision energy of 7.2 eV plotted as a function of the total number n of molecules in the clusters. The experimental results and geometrical cross sections are shown for collision with H$_2$O and Ne. The results from N. Dalleska et al.\cite {Dalleska1993} using Xe as target atoms on pure protonated water clusters (H$_2$O)$_{2-6}$H$^+$ and from S. Zamith \textit {et al.} \cite {Zamith2012} using water as target molecules on deuterated water clusters (D$_2$O)$_{5,10}$H$^+$ are also shown. The geometrical collision cross sections of water clusters in collision with Xe atoms and water molecules are also plotted. Error bars represent one standard deviation.}}{80}{figure.caption.24}\protected@file@percent } \@writefile{brf}{\backcite{Dalleska1993}{{80}{3.14}{figure.caption.24}}} \@writefile{brf}{\backcite{Zamith2012}{{80}{3.14}{figure.caption.24}}} \newlabel{fragcrosssec}{{3.14}{80}{Fragmentation cross sections of clusters (H$_2$O)$_{n-1}$UH$^+$ at a collision energy of 7.2 eV plotted as a function of the total number n of molecules in the clusters. The experimental results and geometrical cross sections are shown for collision with H$_2$O and Ne. The results from N. Dalleska et al.\cite {Dalleska1993} using Xe as target atoms on pure protonated water clusters (H$_2$O)$_{2-6}$H$^+$ and from S. Zamith \textit {et al.} \cite {Zamith2012} using water as target molecules on deuterated water clusters (D$_2$O)$_{5,10}$H$^+$ are also shown. The geometrical collision cross sections of water clusters in collision with Xe atoms and water molecules are also plotted. Error bars represent one standard deviation}{figure.caption.24}{}} \citation{Kurinovich2002} \citation{Magnera1991} \citation{Cheng1998} \citation{Cheng1998} \citation{Magnera1991} \citation{Cheng1998} \citation{Kurinovich2002} \citation{Magnera1991} \citation{Cheng1998} \citation{Kurinovich2002} \citation{Bakker2008} \@writefile{lof}{\contentsline {figure}{\numberline {3.15}{\ignorespaces Proportion of neutral uracil molecule loss plotted as a function of the number of water molecules n in the parent cluster (H$_2$O)$_{n}$UH$^+$. Results obtained for collisions with Ne atoms at 7.2 eV center of mass collision energy.}}{81}{figure.caption.25}\protected@file@percent } \newlabel{Uloss}{{3.15}{81}{Proportion of neutral uracil molecule loss plotted as a function of the number of water molecules n in the parent cluster (H$_2$O)$_{n}$UH$^+$. Results obtained for collisions with Ne atoms at 7.2 eV center of mass collision energy}{figure.caption.25}{}} \@writefile{brf}{\backcite{Kurinovich2002}{{81}{3.3.2.1}{figure.caption.25}}} \@writefile{brf}{\backcite{Magnera1991}{{81}{3.3.2.1}{figure.caption.25}}} \@writefile{brf}{\backcite{Cheng1998}{{81}{3.3.2.1}{figure.caption.25}}} \@writefile{brf}{\backcite{Cheng1998}{{81}{3.3.2.1}{figure.caption.25}}} \@writefile{brf}{\backcite{Bakker2008}{{81}{3.3.2.1}{figure.caption.26}}} \@writefile{lof}{\contentsline {figure}{\numberline {3.16}{\ignorespaces The proton affinities of water clusters as a function of the number of water molecules n, which are taken from the work of T. Magnera (black circles) \cite {Magnera1991} and from the work of Cheng (blue squares).\cite {Cheng1998} The value of the proton affinity of uracil (red dotted dashed line) is also plotted.\cite {Kurinovich2002}}}{82}{figure.caption.26}\protected@file@percent } \@writefile{brf}{\backcite{Magnera1991}{{82}{3.16}{figure.caption.26}}} \@writefile{brf}{\backcite{Cheng1998}{{82}{3.16}{figure.caption.26}}} \@writefile{brf}{\backcite{Kurinovich2002}{{82}{3.16}{figure.caption.26}}} \newlabel{protonAffinity}{{3.16}{82}{The proton affinities of water clusters as a function of the number of water molecules n, which are taken from the work of T. Magnera (black circles) \cite {Magnera1991} and from the work of Cheng (blue squares).\cite {Cheng1998} The value of the proton affinity of uracil (red dotted dashed line) is also plotted.\cite {Kurinovich2002}}{figure.caption.26}{}} \@writefile{lot}{\contentsline {table}{\numberline {3.3}{\ignorespaces Binding energy of two (H$_2$O)U isomers at MP2/Def2TZVP and SCC-DFTB levels of theory.\relax }}{83}{table.caption.28}\protected@file@percent } \newlabel{tab:DNH}{{3.3}{83}{Binding energy of two (H$_2$O)U isomers at MP2/Def2TZVP and SCC-DFTB levels of theory.\relax }{table.caption.28}{}} \@writefile{toc}{\contentsline {subsubsection}{\numberline {3.3.2.2}Calculated Structures of Protonated Uracil Water Clusters}{83}{subsubsection.3.3.2.2}\protected@file@percent } \newlabel{calcul_ur}{{3.3.2.2}{83}{Calculated Structures of Protonated Uracil Water Clusters}{subsubsection.3.3.2.2}{}} \@writefile{lof}{\contentsline {figure}{\numberline {3.17}{\ignorespaces Structure of two (H$_2$O)U isomers used for binding energy calculations.\relax }}{83}{figure.caption.27}\protected@file@percent } \newlabel{uracil_i}{{3.17}{83}{Structure of two (H$_2$O)U isomers used for binding energy calculations.\relax }{figure.caption.27}{}} \citation{Wolken2000} \citation{Pedersen2014} \citation{Pedersen2014} \citation{Bakker2008} \@writefile{brf}{\backcite{Wolken2000}{{84}{3.3.2.2}{table.caption.28}}} \@writefile{brf}{\backcite{Pedersen2014}{{84}{3.3.2.2}{table.caption.28}}} \@writefile{brf}{\backcite{Pedersen2014}{{84}{3.3.2.2}{table.caption.28}}} \@writefile{brf}{\backcite{Bakker2008}{{84}{3.3.2.2}{table.caption.28}}} \@writefile{lof}{\contentsline {figure}{\numberline {3.18}{\ignorespaces Lowest-energy structures of (H$_2$O)UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \r A.}}{85}{figure.caption.29}\protected@file@percent } \newlabel{1a-f}{{3.18}{85}{Lowest-energy structures of (H$_2$O)UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \AA }{figure.caption.29}{}} \@writefile{lof}{\contentsline {figure}{\numberline {3.19}{\ignorespaces Lowest-energy structures of (H$_2$O)UH$^+$ obtained at the B3LYP/6-311++G(3df,2p) level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. The corresponding values with ZPVE corrections are provided in brackets. Important hydrogen-bond distances are indicated in bold and are given in \r A.}}{86}{figure.caption.30}\protected@file@percent } \newlabel{1a-f-b3lyp}{{3.19}{86}{Lowest-energy structures of (H$_2$O)UH$^+$ obtained at the B3LYP/6-311++G(3df,2p) level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. The corresponding values with ZPVE corrections are provided in brackets. Important hydrogen-bond distances are indicated in bold and are given in \AA }{figure.caption.30}{}} \citation{Zundel1968} \@writefile{lof}{\contentsline {figure}{\numberline {3.20}{\ignorespaces Lowest-energy structures of (H$_2$O)$_2$UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \r A.}}{87}{figure.caption.31}\protected@file@percent } \newlabel{2a-f}{{3.20}{87}{Lowest-energy structures of (H$_2$O)$_2$UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \AA }{figure.caption.31}{}} \@writefile{lof}{\contentsline {figure}{\numberline {3.21}{\ignorespaces (H$_2$O)$_3$UH$^+$ lowest-energy structures obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \r A.}}{88}{figure.caption.32}\protected@file@percent } \newlabel{3a-f}{{3.21}{88}{(H$_2$O)$_3$UH$^+$ lowest-energy structures obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \AA }{figure.caption.32}{}} \@writefile{brf}{\backcite{Zundel1968}{{88}{3.3.2.2}{figure.caption.34}}} \@writefile{lof}{\contentsline {figure}{\numberline {3.22}{\ignorespaces Lowest-energy structures of (H$_2$O)$_4$UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \r A.}}{89}{figure.caption.33}\protected@file@percent } \newlabel{4a-f}{{3.22}{89}{Lowest-energy structures of (H$_2$O)$_4$UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \AA }{figure.caption.33}{}} \@writefile{lof}{\contentsline {figure}{\numberline {3.23}{\ignorespaces Lowest-energy structures of (H$_2$O)$_5$UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \r A.}}{90}{figure.caption.34}\protected@file@percent } \newlabel{5a-f}{{3.23}{90}{Lowest-energy structures of (H$_2$O)$_5$UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \AA }{figure.caption.34}{}} \@writefile{lof}{\contentsline {figure}{\numberline {3.24}{\ignorespaces Lowest-energy structures of (H$_2$O)$_6$UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \r A.}}{91}{figure.caption.35}\protected@file@percent } \newlabel{6a-f}{{3.24}{91}{Lowest-energy structures of (H$_2$O)$_6$UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \AA }{figure.caption.35}{}} \citation{Molina2015,Molina2016} \@writefile{brf}{\backcite{Molina2015}{{92}{3.3.2.2}{figure.caption.38}}} \@writefile{brf}{\backcite{Molina2016}{{92}{3.3.2.2}{figure.caption.38}}} \@writefile{toc}{\contentsline {subsection}{\numberline {3.3.3}Conclusions on (H$_2$O)$_{n}$UH$^+$ clusters}{92}{subsection.3.3.3}\protected@file@percent } \FN@pp@footnotehinttrue \@writefile{lof}{\contentsline {figure}{\numberline {3.25}{\ignorespaces Lowest-energy structures of (H$_2$O)$_7$UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \r A.}}{93}{figure.caption.36}\protected@file@percent } \newlabel{7a-f}{{3.25}{93}{Lowest-energy structures of (H$_2$O)$_7$UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \AA }{figure.caption.36}{}} \@writefile{lof}{\contentsline {figure}{\numberline {3.26}{\ignorespaces Lowest-energy structures of (H$_2$O)$_{11}$UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \r A.}}{94}{figure.caption.37}\protected@file@percent } \newlabel{11a-f}{{3.26}{94}{Lowest-energy structures of (H$_2$O)$_{11}$UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \AA }{figure.caption.37}{}} \@writefile{lof}{\contentsline {figure}{\numberline {3.27}{\ignorespaces Lowest-energy structures of (H$_2$O)$_{12}$UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \r A.}}{95}{figure.caption.38}\protected@file@percent } \newlabel{12a-f}{{3.27}{95}{Lowest-energy structures of (H$_2$O)$_{12}$UH$^+$ obtained at the MP2/Def2TZVP level of theory. Relative ($E_\textrm {rel}$) and binding energies ($E_\textrm {bind}$) are given in kcal.mol$^{-1}$. Important hydrogen-bond distances are indicated in bold and are given in \AA }{figure.caption.38}{}} \@setckpt{3/structure_stability}{ \setcounter{page}{96} \setcounter{equation}{3} \setcounter{enumi}{5} \setcounter{enumii}{0} \setcounter{enumiii}{0} \setcounter{enumiv}{0} \setcounter{footnote}{0} \setcounter{mpfootnote}{0} \setcounter{part}{0} \setcounter{chapter}{3} \setcounter{section}{3} \setcounter{subsection}{3} \setcounter{subsubsection}{0} \setcounter{paragraph}{0} \setcounter{subparagraph}{0} \setcounter{figure}{27} \setcounter{table}{3} \setcounter{caption@flags}{0} \setcounter{ContinuedFloat}{0} \setcounter{pp@next@reset}{1} \setcounter{@fnserial}{0} \setcounter{NAT@ctr}{0} \setcounter{Item}{5} \setcounter{Hfootnote}{0} \setcounter{bookmark@seq@number}{36} \setcounter{parentequation}{0} \setcounter{section@level}{2} }