REGA, NADIA
REGA, NADIA
A Not Obvious Correlation Between the Structure of Green Fluorescent Protein Chromophore Pocket and Hydrogen Bond Dynamics: A Choreography From ab initio Molecular Dynamics
2020-01-01 Coppola, F.; Perrella, F.; Petrone, A.; Donati, G.; Rega, N.
A Not Obvious Correlation Between the Structure of Green Fluorescent Protein Chromophore Pocket and Hydrogen Bond Dynamics: A Choreography From ab initio Molecular Dynamics
2020-01-01 Coppola, F.; Perrella, F.; Petrone, A.; Donati, G.; Rega, N.
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
2020-01-01 Raucci, U.; Perrella, F.; Donati, G.; Zoppi, M.; Petrone, A.; Rega, N.
An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions
2020-01-01 Raucci, U.; Chiariello, M. G.; Coppola, F.; Perrella, F.; Savarese, M.; Ciofini, I.; Rega, N.
An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions
2020-01-01 Raucci, U.; Chiariello, M. G.; Coppola, F.; Perrella, F.; Savarese, M.; Ciofini, I.; Rega, N.
An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning
2023-01-01 Perrella, Fulvio; Coppola, Federico; Rega, Nadia; Petrone, Alessio
An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning
2023-01-01 Perrella, Fulvio; Coppola, Federico; Rega, Nadia; Petrone, Alessio
Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)2(NCS)2]4-, [dcbpy = (4,4′-dicarboxy-2,2′-bipyridine)],: Via ab initio molecular dynamics
2021-01-01 Perrella, F.; Petrone, A.; Rega, N.
Electronic and Vibrational Manifold of Tetracyanoethylene-Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics
2022-01-01 Coppola, Federico; Cimino, Paola; Perrella, Fulvio; Crisci, Luigi; Petrone, Alessio; Rega, Nadia
Electronic and Vibrational Manifold of Tetracyanoethylene-Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics
2022-01-01 Coppola, Federico; Cimino, Paola; Perrella, Fulvio; Crisci, Luigi; Petrone, Alessio; Rega, Nadia
Evidence of Excited-State Vibrational Mode Governing the Photorelaxation of a Charge-Transfer Complex
2024-01-01 Coppola, Federico; Cimino, Paola; Petrone, Alessio; Rega, Nadia
Exploring the Franck-Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways
2021-01-01 Coppola, F.; Cimino, P.; Raucci, U.; Chiariello, M. G.; Petrone, A.; Rega, N.
Interference of polydatin/resveratrol in the ACE2:Spike recognition during COVID-19 infection. a focus on their potential mechanism of action through computational and biochemical assays
2021-01-01 Perrella, F.; Coppola, F.; Petrone, A.; Platella, C.; Montesarchio, D.; Stringaro, A.; Ravagnan, G.; Fuggetta, M. P.; Rega, N.; Musumeci, D.
Interference of polydatin/resveratrol in the ACE2:Spike recognition during COVID-19 infection. a focus on their potential mechanism of action through computational and biochemical assays
2021-01-01 Perrella, F.; Coppola, F.; Petrone, A.; Platella, C.; Montesarchio, D.; Stringaro, A.; Ravagnan, G.; Fuggetta, M. P.; Rega, N.; Musumeci, D.
Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors
2024-01-01 Korsaye, Feven-Alemu; Perrella, Fulvio; Petrone, Alessio; Adamo, Carlo; Rega, Nadia; Ciofini, Ilaria
Nature of the Ultrafast Interligands Electron Transfers in Dye-Sensitized Solar Cells
2022-01-01 Perrella, F.; Li, X.; Petrone, A.; Rega, N.
On the different strength of photoacids
2016-01-01 Cimino, Paola; Raucci, Umberto; Donati, Greta; Chiariello, MARIA GABRIELLA; Schiazza, Martina; Coppola, Federico; Rega, Nadia
Photophysics of a nucleic acid–protein crosslinking model strongly depends on solvation dynamics: an experimental and theoretical study
2024-01-01 Iuzzolino, Gabriele; Perrella, Fulvio; Valadan, Mohammadhassan; Petrone, Alessio; Altucci, Carlo; Rega, Nadia
Second-Order Mass-Weighting Scheme for Atom-Centered Density Matrix Propagation Molecular Dynamics
2024-01-01 Perrella, F.; Petrone, A.; Rega, N.
Structural Origin and Vibrational Fingerprints of the Ultrafast Excited State Proton Transfer of the Pyranine-Acetate Complex in Aqueous Solution
2021-01-01 Chiariello, M. G.; Donati, G.; Raucci, U.; Perrella, F.; Rega, N.