TheCraft-Theoretical and Computational Chemistry at Unina

 Prof. Nadia REGA; studio 1N-37; email; tel. +39 081 674207

Group web site:

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)

  • Selected publications:

Exploring Nuclear Photorelaxation of Pyranine in Aqueous Solution: An Integrated Ab-Initio Molecular Dynamics and Time Resolved Vibrational Analysis Approach. MG Chiariello, N Rega Journal of Physical Chemistry. A

Turn-on fluorescence detection of protein by molecularly imprinted hydrogels based on supramolecular assembly of peptide multifunctional blocks E Battista, P Scognamiglio, N Di Luise, U Raucci, G Donati, N Rega Journal of Materials Chemistry B

The mechanism of Green Fluorescent Protein proton shuttle unveiled in the time-resolved frequency domain by excited state ab-initio dynamics G Donati, A Petrone, P Caruso, N Rega Chemical Science

Comparing the performance of TD‐DFT and SAC‐CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction...M Savarese, U Raucci, R Fukuda, C Adamo, M Ehara, N Rega, I Ciofini Journal of Computational Chemistry 38 (14), 1084-1092

Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies J Cerezo, A Petrone, FJA Ferrer, G Donati, F Santoro, R Improta, N Rega Theoretical Chemistry Accounts 135 (12), 263

Unveiling the Reactivity of a Synthetic Mimic of the Oxygen Evolving Complex U Raucci, I Ciofini, C Adamo, N Rega Journal of Physical Chemistry Letters 7 (24), 5015-5021