Umberto Raucci

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 7

Top Topics

Monte Carlo Methods

Electron Microscopy

Adaptive Sampling

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Nat. Comput. Sci.

Publications

Dhiman Ray, Sudip Das, Umberto Raucci
Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations. J. Chem. Inf. Model. 64 (9) (2024)
Umberto Raucci, Alessio Valentini, Elisa Pieri, Hayley Weir, Stefan Seritan, Todd J. Martínez
Voice-controlled quantum chemistry. Nat. Comput. Sci. 1 (1) (2021)
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) (2021)
Umberto Raucci, Fulvio Perrella, Greta Donati, Maria Zoppi, Alessio Petrone, Nadia Rega
Cover Image, Volume 41, Issue 26. J. Comput. Chem. 41 (26) (2020)
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) (2020)
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) (2020)
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) (2017)