TheCraft-Theoretical and Computational Chemistry at Unina

Prof. Nadia Rega

Room 1N-37; phone +39-081-674207 Email nadia.rega@unina.it;

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Dr. Alessio Petrone

Room 1N-35/36; phone +39-081-674203 Email alessio.petrone@unina.it;

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Group web site: https://www.facebook.com/thecraftunina/

Research: Simulation of steady-state and time-resolved spectroscopy (IR, Raman, UV, XAS) and magnetic properties of condensed phase systems (NMR, EPR); Simulation of photo-reactivity of biological systems; ab-initio dynamics and molecular dynamics of condensed phase systems; polarizable continuum solvation models and non-periodic boundary conditions in molecular dynamics; hybrid quantum mechanics/molecular mechanics methods; density functional theory.

Main collaborations: Dr. Mike Frisch (Gaussian Inc., CT, USA), Prof. Carlo Adamo (ParisTech, Paris), Dr. Ilaria Ciofini (CNRS), Prof. Paolo Netti (IIT, Napoli), Prof. Xiaosong Li (University of Washington, USA)