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)

A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study. - Bernardino Tirri; Gloria Mazzone; Alistar Ottochian; Jérôme Gomar; Umberto Raucci; Carlo Adamo; Ilaria Ciofini (J. Comput. Chem., 2021)

Voice-controlled quantum chemistry. - Umberto Raucci; Alessio Valentini; Elisa Pieri; Hayley Weir; Stefan Seritan; Todd J. Martínez (Nat. Comput. Sci., 2021)

Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations. - Dhiman Ray; Sudip Das; Umberto Raucci (J. Chem. Inf. Model., 2024)