Nadia Rega

Publication Activity (10 Years)

Years Active: 1999-2024
Publications (10 Years): 5

Top Topics

Energy Minimization

Top Venues

J. Comput. Chem.

Publications

Luigi Crisci, Federico Coppola, Alessio Petrone, Nadia Rega
Tuning ultrafast time-evolution of photo-induced charge-transfer states: A real-time electronic dynamics study in substituted indenotetracene derivatives. J. Comput. Chem. 45 (4) (2024)
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)
Philippe Carbonniere, Tecla Lucca, Claude Pouchan, Nadia Rega, Vincenzo Barone
Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules. J. Comput. Chem. 26 (4) (2005)
Maurizio Cossi, Nadia Rega, Giovanni Scalmani, Vincenzo Barone
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. J. Comput. Chem. 24 (6) (2003)
Emma Langella, Nadia Rega, Roberto Improta, Orlando Crescenzi, Vincenzo Barone
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model. J. Comput. Chem. 23 (6) (2002)
Nadia Rega, Maurizio Cossi, Vincenzo Barone
Improving performance of polarizable continuum model for study of large molecules in solution. J. Comput. Chem. 20 (11) (1999)