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)