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2020 – today
- 2024
[j7]Dhiman Ray
, Sudip Das, Umberto Raucci:
Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations. J. Chem. Inf. Model. 64(9): 3953-3958 (2024)- 2021
- [j6]Bernardino Tirri, Gloria Mazzone, Alistar Ottochian, Jérôme Gomar, Umberto Raucci, Carlo Adamo, Ilaria Ciofini:
A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study. J. Comput. Chem. 42(15): 1054-1063 (2021) - [j5]Umberto Raucci, Alessio Valentini, Elisa Pieri, Hayley Weir, Stefan Seritan, Todd J. Martínez:
Voice-controlled quantum chemistry. Nat. Comput. Sci. 1(1): 42-45 (2021) - 2020
- [j4]Umberto Raucci, Maria Gabriella Chiariello, Federico Coppola, Fulvio Perrella, Marika Savarese, Ilaria Ciofini, Nadia Rega:
An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions. J. Comput. Chem. 41(20): 1835-1841 (2020) - [j3]Umberto Raucci, Fulvio Perrella, Greta Donati, Maria Zoppi, Alessio Petrone, Nadia Rega:
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. J. Comput. Chem. 41(26): 2228-2239 (2020) - [j2]Umberto Raucci, Fulvio Perrella, Greta Donati, Maria Zoppi, Alessio Petrone, Nadia Rega:
Cover Image, Volume 41, Issue 26. J. Comput. Chem. 41(26): C2 (2020)
2010 – 2019
- 2017
- [j1]Marika Savarese, Umberto Raucci, Ryoichi Fukuda, Carlo Adamo, Masahiro Ehara, Nadia Rega, Ilaria Ciofini:
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. J. Comput. Chem. 38(14): 1084-1092 (2017)
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