Improving performance of polarizable continuum model for study of large molecules in solution. - Nadia Rega; Maurizio Cossi; Vincenzo Barone (J. Comput. Chem., 1999)

Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model. - Emma Langella; Nadia Rega; Roberto Improta; Orlando Crescenzi; Vincenzo Barone (J. Comput. Chem., 2002)

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. - Maurizio Cossi; Nadia Rega; Giovanni Scalmani; Vincenzo Barone (J. Comput. Chem., 2003)

Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules. - Philippe Carbonniere; Tecla Lucca; Claude Pouchan; Nadia Rega; Vincenzo Barone (J. Comput. Chem., 2005)

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 as case study. - Marika Savarese; Umberto Raucci; Ryoichi Fukuda; Carlo Adamo; Masahiro Ehara; Nadia Rega; Ilaria Ciofini (J. Comput. Chem., 2017)

An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions. - Umberto Raucci; Maria Gabriella Chiariello; Federico Coppola; Fulvio Perrella; Marika Savarese; Ilaria Ciofini; Nadia Rega (J. Comput. Chem., 2020)

Cover Image, Volume 41, Issue 26. - Umberto Raucci; Fulvio Perrella; Greta Donati; Maria Zoppi; Alessio Petrone; Nadia Rega (J. Comput. Chem., 2020)

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. - Umberto Raucci; Fulvio Perrella; Greta Donati; Maria Zoppi; Alessio Petrone; Nadia Rega (J. Comput. Chem., 2020)

Tuning ultrafast time-evolution of photo-induced charge-transfer states: A real-time electronic dynamics study in substituted indenotetracene derivatives. - Luigi Crisci; Federico Coppola; Alessio Petrone; Nadia Rega (J. Comput. Chem., 2024)

A Cost-Effective Computational Strategy for the Electronic Layout Characterization of a Second Generation Light-Driven Molecular Rotary Motor in Solution. - Raoul Carfora; Federico Coppola; Paola Cimino; Alessio Petrone; Nadia Rega (J. Comput. Chem., 2025)