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Elaboration of quantum-mechanical
models to describe the effects of the environment (of different
complexity) on molecular systems. This research has led to the
formulation of a solvation continuum model,
known as IEFPCM, which is available in the official version of the
Gaussian09 computational
package. IEFPCM can treat a large variety of environments going from
standard isotropic liquids to anisotropic dielectrics (i.e. liquid
crystals, or polymeric materials), ionic solutions, different solvents
with a contact surface, etc.
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Development of hybrid QM/classical
methods to simulate response properties of molecular
systems in condensed phase. Within this research line, the main interest
is the accurate description of the coupling between the response of the
molecule to the external perturbation and the polarization of the environment.
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Formulation of full QM or hybrid QM/classical models to
describe the effects of metal nanoparticles on the spectroscopic
properties of nearby molecules. Within this research line, the attention
is focused on the electronic absorption and emission processes and
the related spectroscopies.
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Development of
theoretical and computational tools to model the Excitation Energy
Transfer (EET) process in molecular and supramolecular systems. Within this research line the goal is to
combine an accurate description of the molecular systems involved in the
transfer and a realistic modeling of the response of the surrounding
medium (either a solvent, a polymeric matrix or a protein)
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