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Tesi etd-11132015-151527


Thesis type
Tesi di dottorato di ricerca
Author
JURINOVICH, SANDRO
URN
etd-11132015-151527
Title
Multiscale approaches to describe multichromophoric systems in complex environments
Settore scientifico disciplinare
CHIM/02
Corso di studi
SCIENZE CHIMICHE E DEI MATERIALI
Commissione
tutor Prof. Mennucci, Benedetta
Parole chiave
  • excitonic
  • mmpol
  • exat
  • light-harvesting
  • coupling
  • energy transfer
  • circular dichroism
Data inizio appello
06/12/2015;
Consultabilità
completa
Riassunto analitico
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.
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