Simulations of Nonadiabatic Dynamics in Complex Systems: Application to Self Assembled Monolayers

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'' computational techniques. The work done during my PhD goes in this direction and I have tried to deal with different complex systems with the appropriate techniques. The work presented in the chapters of this thesis deals with two different topics: the first one is the computational study of 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.