Our main research is in computational chemistry, mostly focusing on the development and application of multi-scale models to treat environment effects in quantum-chemistry simulations.
QM/continuum models to describe the effects of the environment (of different complexity) on molecular systems. This research has led to the formulation of the IEFPCM solvation model. IEFPCM can treat a large variety of environments from standard solvents to anisotropic dielectrics (i.e. liquid crystals, or polymeric materials), ionic solutions, interfaces, and many more.
QM/MM & QM/continuum methods to simulate properties & spectroscopies of molecular systems in condensed phase. Within this research line, the main interest is the description of the coupling between the response of the molecule to an external perturbation and the polarization of the environment.
QM/MM/continuum models to describe the effects of metal nanoparticles on properties & processes of nearby molecular systems. Within this research line, the attention is mostly focused on electronic excited states and the related surface-enhanced spectroscopies.
QM/classical methods to model Electronic Energy Transfer (EET) processes in (supra)molecular systems in condensed phase. Within this research line, the goal is to combine an accurate description of the transfer process with a realistic modeling of the surrounding medium (a solvent, a protein matrix, a membrane). This research line is financed by the ERC-Starting grant EnLight.