Associate Professor, Department of Chemical Sciences, University of Naples “Federico II”
Ph.D., Chemistry, University of Naples “Federico II”
Contributions to Gaussian: QM/MM
- ab initio dynamics and molecular dynamics of condensed phase systems
- polarizable continuum models (PCM) and non-periodic boundary conditions
- hybrid quantum mechanics/molecular mechanics methods (QM/MM)
- density functional theory (DFT)
- theoretical study of spectroscopy and magnetic properties of condensed phase systems
- Multi-resolution vibrational analysis from excited-state ab-initio dynamics for time-resolved spectroscopy
- Excited state proton transfer reactions
- A. Petrone, G. Donati, P. Caruso, N. Rega, “Understanding THz and IR Signals beneath Time-Resolved Fluorescence from Excited-State Ab Initio Dynamics”. J. Am. Chem. Soc. 136 (2014) 14866.
- U. Raucci, M. Savarese, C. Adamo, I. Ciofini, N. Rega, “Intrinsic and Dynamical Reaction Pathways of an Excited State Proton Transfer”. J. Phys. Chem. B 119 (2015) 2650.
- V. Barone, R. Improta, N. Rega, “Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution”. Acc. Chem. Res. 41 (2008) 605.
- N. Rega, G. Brancato, V. Barone, “Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions”. Chem. Phys. Lett. 422 (2006) 367.
- N. Rega, S. S. Iyengar, G. A. Voth, H. B. Schlegel, T. Vreven, M. J. Frisch, “Hybrid ab-initio/empirical molecular dynamics: combining the ONIOM scheme with the atom-centered density matrix propagation (ADMP) approach”. J. Phys. Chem. B 108 (2004) 4210.
- M.Cossi, N. Rega, G. Scalmani, V. Barone, “Energies, structures and electronic properties of molecules in solution with the C-PCM solvation model”. J. Comp. Chem. 24 (2003) 669.
Last update: 10 August 2016