Tipo di tesi
Tesi di dottorato di ricerca
Titolo
Multiscale approaches to describe multichromophoric systems in complex environments
Settore scientifico disciplinare
CHIM/02 - CHIMICA FISICA
Corso di studi
SCIENZE CHIMICHE E DEI MATERIALI
Riassunto (Italiano)
The modeling of supramolecular aggregates is an interesting challenge in the field of computational chemistry. In this work we applied multiscale approaches by combining quantum-mechanical and classical methods for the study of multichromophoric systems embedded in complex environments. Different multichromophoric systems have been investigated by applying an excitonic strategy and a particular attention has been devoted to the reproduction of excitonic optical spectra. An interesting class of multichromophoric systems is constituted by pigment-protein light harvesting complex specialized in the sunlight energy absorption in photosynthetic organisms. A novel approach based on the integration of classical molecular dynamics with fully polarizable QM/classical methods has been presented and applied to two different light-harvesting systems.
