REGA, NADIA
REGA, NADIA
Molecular sciences for earth and space
"Watching" Polaron Pair Formation from First-Principles Electron-Nuclear Dynamics
2016-01-01 Donati, Greta; Lingerfelt, David B; Petrone, Alessio; Rega, Nadia; Li, Xiaosong
A computational protocol to probe the role of solvation effects on the reduction potential of azurine mutants
2006-01-01 Barone, Vincenzo; F., De Rienzo; Langella, Emma; M. C., Menziani; Rega, Nadia; A., Sola
A Cost‐Effective Computational Strategy for the Electronic Layout Characterization of a Second Generation Light‐Driven Molecular Rotary Motor in Solution
2025-01-01 Carfora, Raoul; Coppola, Federico; Cimino, Paola; Petrone, Alessio; Rega, Nadia
A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution
2008-01-01 Brancato, Giuseppe; Rega, Nadia; Barone, Vincenzo
A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations
2008-01-01 Brancato, G.; Rega, Nadia; Barone, V.
A Not Obvious Correlation Between the Structure of Green Fluorescent Protein Chromophore Pocket and Hydrogen Bond Dynamics: A Choreography From ab initio Molecular Dynamics
2020-01-01 Coppola, F.; Perrella, F.; Petrone, A.; Donati, G.; Rega, N.
A Not Obvious Correlation Between the Structure of Green Fluorescent Protein Chromophore Pocket and Hydrogen Bond Dynamics: A Choreography From ab initio Molecular Dynamics
2020-01-01 Coppola, F.; Perrella, F.; Petrone, A.; Donati, G.; Rega, N.
A plane wave implementation of the polarizable continuum model
2000-01-01 De Angelis, F.; Sgamellotti, A.; Cossi, M.; Rega, Nadia; Barone, Vincenzo
A polarizable continuum approach for the study of heterogeneous dielectric environments
2006-01-01 M. F., Iozzi; Cossi, Maurizio; R., Improta; Rega, Nadia; Barone, Vincenzo
A QM/MM/MF molecular dynamics study of acrolein in aqueous solution: analysis of H-bonding and bulk effects on spectroscopic properties
2006-01-01 Brancato, Giuseppe; Rega, Nadia; Barone, Vincenzo
A qualitative model to identify non-radiative decay channels: the spiropyran as case study
2016-01-01 Savarese, Marika; Raucci, Umberto; Netti, Paolo Antonio; Adamo, Carlo; Rega, Nadia; Ciofini, Ilaria
Ab initio molecular dynamics and EXAFS data analysis: Aqueous Zn2+ as case study
2008-01-01 Rega, Nadia
Ab initio molecular dynamics and EXAFS data analysis: Zn2+ and Co2+ in aqueous solution as case study
2010-01-01 A., Petrone; Rega, Nadia
Ab-initio molecular dynamics and hybrid explicit-implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study
2020-01-01 Raucci, U.; Perrella, F.; Donati, G.; Zoppi, M.; Petrone, A.; Rega, N.
Ab-initio molecular dynamics of solute-solvent systems based on non periodic boundary conditions: applications to spectroscopic properties
2007-01-01 Rega, N
Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches
2015-01-01 Petrone, Alessio; Cerezo, Javier; Ferrer, Francisco J. Avila; Donati, Greta; Improta, Roberto; Rega, Nadia; Santoro, Fabrizio
Accurate density functional calculations of near-edge X-ray and optical absorption spectra of liquid water using nonperiodic boundary conditions: The role of self-interaction and long-range effects
2008-01-01 Brancato, Giuseppe; Rega, Nadia; Barone, Vincenzo
Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil
2004-01-01 Barone, Vincenzo; Festa, Gaetano; A., Grandi; Rega, Nadia; N., Sanna
An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions
2020-01-01 Raucci, U.; Chiariello, M. G.; Coppola, F.; Perrella, F.; Savarese, M.; Ciofini, I.; Rega, N.
An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions
2020-01-01 Raucci, U.; Chiariello, M. G.; Coppola, F.; Perrella, F.; Savarese, M.; Ciofini, I.; Rega, N.