ETD system

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Tesi etd-01132014-123129


Thesis type
Tesi di dottorato di ricerca
Author
CANTATORE, VALENTINA
URN
etd-01132014-123129
Title
Simulations of Nonadiabatic Dynamics in Complex Systems: Application to Self Assembled Monolayers
Settore scientifico disciplinare
CHIM/02
Corso di studi
SCIENZE DI BASE
Commissione
tutor Prof. Persico, Maurizio
Parole chiave
  • self assembled monolayers
  • photochemistry
  • nondaibatic dynamics
  • azobenzene
Data inizio appello
24/01/2014;
Consultabilità
completa
Riassunto analitico
Nowadays the Theoretical and Computational Chemistry is called to face problems related to Material Science or Biology and involving large and complex system that are difficult to treat with ``standard&#39;&#39; computational techniques. <br>The work done during my PhD goes in this direction and I have tried to deal with different complex systems with the appropriate techniques. <br>The work presented in the chapters of this thesis deals with two different topics: the first one is the computational study of<br>Self Assembled Monolayers of azo-compounds through QM/MM dynamics, while the second is the set up of a new method to perform excited state dynamics by means of force-fields and of a rate model for the nonadiabatic transitions.
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