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{\Large \textbf{Acronyms}}

\begin{itemize}

\item[$\bullet$] \textbf{PAH}: polycyclic aromatic hydrocarbons; p. 4
\item[$\bullet$] \textbf{PES}: potential energy surface;  page 5
\item[$\bullet$] \textbf{MD}: molecular dynamics; p. 30
\item[$\bullet$] \textbf{FF}: force field;  p. 17
\item[$\bullet$] \textbf{BO}: Born-Op­pen­heimer; p. 18
\item[$\bullet$] \textbf{HF}: Hartree-Fock; p. 20 
\item[$\bullet$] \textbf{KS}: Kohn-Sham p. 20
\item[$\bullet$] \textbf{DFT}: densituy functional theory p.
\item[$\bullet$] \textbf{DFTB}: Density Functional based Tight-Binding p. XX
\item[$\bullet$] \textbf{SCC-DFTB}: Self-Consistent Charge  Density Functional based Tight-Binding p. XX
\item[$\bullet$] \textbf{PTMD}: Parallel-tempering molecular dynamics p. XX
\item[$\bullet$] \textbf{QM}: quantum chemical; p. 
\item[$\bullet$] \textbf{MM}: molecular mechanics p. 
\item[$\bullet$] \textbf{CAD}: collisionally activated dissociation p, 84
\item[$\bullet$] \textbf{CID}: collision‐induced dissociation p, 84



\end{itemize}



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