Donati, Greta (2016) Wavelet Analysis for Non-Equilibrium Processes in Chemistry. [Tesi di dottorato]

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Abstract

This Ph.D. Project was mainly focused on the development of non-standard techniques of analysis in the field of theoretical-computational chemistry. In particular we employed the Wavelet Analysis to analyse time-resolved signals extracted from excited state ab-initio molecular dynamics simulations. In particular we deeply studied the driving forces and mechanism of the excited state proton transfer in the Green Fluorescent Protein by this Analysis. From our results, the key role of the protein matrix and of residues not directly involved in the reaction was found. Through the Wavelet Analysis we monitored the vibrational bands temporal evolution of many structural parameters extracted from the trajectories, and these spectra were of huge importance in disentangling the complex protein photo-induced reactivity. The Wavelet Analysis gave excellent results also in the study of oligothiophene systems. In particular we studied the formation of transient charged species after the excitation an heptamer model. Through a combined approach based on Ehrenfest dynamics and Wavelet Analysis we could monitor the polaron formation and dynamics. The Wavelet Analysis was also in this case of key importance in the study of non-equilibrum processes. During these three years we developed, tested and confirmed the validity of the Wavelet Analysis as a powerful method of analysis in the field of theoretical-computational chemistry.

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