Light-induced electronic dynamics of molecules close to plasmonic nanostructures: a quantum chemistry approach

This thesis aims to simulate some possible experiments in the field of molecular plasmonics. Plasmonic nanostructures have the peculiarity of enhancing electromagnetic radiation in proximity to their surface, thus modifying the response of molecules placed nearby. I have employed in most cases a time-dependent approach that allows to investigate the electron dynamics of molecules, coupling their quantum mechanical description with a classical treatment of the nanoparticle through polarizable continuum model. During my Ph.D. I focused both on developments of new methods able to simulate existing experimental strategies and on the simulation of some experiments of scientific interests. In particular, I have devoted my efforts to problems related to electronic excited states of molecules and to simulation of surface-enhanced Raman scattering experiments, which requires a vibronic description of the molecules.