Our research activity focuses on the development of theory and algorithms for the calculation of molecular properties and molecular spectra of systems embedded in external complex environments based on the first principles of quantum mechanics.
All current projects may be grouped according to four main research directions:
- Development of Polarizable QM/MM/(continuum) Approaches for Computational Spectroscopy
Our research focuses on the development and implementation of a fully polarizable multiscale QM/MM(/continuum) approach, based on Fluctuating Charges (FQ), for the calculation of molecular properties and spectroscopies of systems embedded in external environments.
In the FQ approach polarization effects in the MM portion arise from the difference in electronegativity/ hardness of the MM atoms, the presence of a QM layer and/or an external electric field. Therefore, the FQ equations are defined by endowing each atom with a hardness and electronegativity, which are the exclusive parameters defining the FQs. A further constraint is introduced to ensure the charges add up to the correct value for each molecule. For a recent review see Int. J. Quantum Chem., 2016, 116, 1532.
- Development of QM/continuum Models for Computational Spectroscopy
In continuum solvation models the solvent lacks any atomistic description, and an implicit average over all solvent configurations is assumed. We focus on the development of theoretical models and computational algorithms for extending the Polarizable Continuum Model (PCM) to molecular properties and molecular spectra. For a recent review see Elsevier Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2015, DOI:10.1016/B978-0-12-409547-2.10881-9
- Theory and Algorithms for Chiroptical Properties and Spectroscopies
Chiroptical properties are complex phenomena depending upon the molecular response to both the electric and magnetic components of the radiation field. In order to get a reliable computational description of them, both fields need to be accurately modeled, In addition, most chiroptical responses are measured for systems interacting with an external environment, which can have huge effects on both the absolute value and sign of the spectral signals.
Our research focuses on the definition of theoretical algorithms and computational protocols for calculating such responses. For more details see J.Phys. Chem. Lett., 2016, 7, 3585 ; J. Chem. Theory Comput., 2013, 9, 1880.
- Application of Computational Protocols to Molecular Spectroscopy of Relevant Chemical Systems
We apply our methods and codes to the description and prediction of various spectroscopic phenomena, from pure electronic to pure vibrational or vibronic spectra of systems of applicative interest. Most of such studies arise form the collaboration with experimental groups. Some examples can be found in Chem. Phys. Chem., 2016, 17, 1686 ; J.Phys. Chem. B, 2014, 118, 9613 ; Chem. Eur. J., 2013, 19, 1996.