Supervisor: Prof. Benedetta Mennucci
Thesis title: The interplay between electronic coupling and vibrational motions in excitation energy transfer
Abstract: In complex molecular systems, the transport of energy is regulated by two factors. One is the coupling V between electronic wavefunctions localized in space (on one molecule or chromophore); the other factor is the coupling between the electronic wavefunction and the nuclear (vibrational) degrees of freedom, also known as vibronic coupling. The dynamics of excitation energy transfer (EET) qualitatively change depending on the relative strength of these two factors.
My PhD work focuses on the theoretical and computational methods needed to calculate electronic and vibronic couplings, using ab initio quantum chemistry methods coupled to classical molecular dynamics simulations.