Sfoglia per Autore
Evidence of Excited-State Vibrational Mode Governing the Photorelaxation of a Charge-Transfer Complex
2024 Coppola, Federico; Cimino, Paola; Petrone, Alessio; Rega, Nadia
Unveiling Stereo‐Electronic Effects in Homogeneous Catalysis Integrating Theory and Experiments: the Potential of Dimeric Iron(III) Salen Complexes in Methyl Levulinate Transesterification
2024 Perrella, Fulvio; Langellotti, Vincenzo; Buttarazzi, Edoardo; Cucciolito, Maria Elena; Melchiorre, Massimo; Pinto, Gabriella; Prokopenko, Valeriia; Rega, Nadia; Ruffo, Francesco; Petrone, Alessio; Esposito, Roberto
Photophysics of a nucleic acid–protein crosslinking model strongly depends on solvation dynamics: an experimental and theoretical study
2024 Iuzzolino, Gabriele; Perrella, Fulvio; Valadan, Mohammadhassan; Petrone, Alessio; Altucci, Carlo; Rega, Nadia
Watching the Interplay between Photoinduced Ultrafast Charge Dynamics and Nuclear Vibrations
2023 Buttarazzi, Edoardo; Perrella, Fulvio; Rega, Nadia; Petrone, Alessio
Tuning ultrafast time-evolution of photo-induced charge-transfer states: A real-time electronic dynamics study in substituted indenotetracene derivatives
2023 Crisci, Luigi; Coppola, Federico; Petrone, Alessio; Rega, Nadia
Understanding Charge Dynamics in Dense Electronic Manifolds in Complex Environments
2023 Perrella, Fulvio; Petrone, Alessio; Rega, Nadia
An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning
2023 Perrella, Fulvio; Coppola, Federico; Rega, Nadia; Petrone, Alessio
Ultrafast photo-induced processes in complex environments: The role of accuracy in excited-state energy potentials and initial conditions
2022 Petrone, Alessio; Perrella, Fulvio; Coppola, Federico; Crisci, Luigi; Donati, Greta; Cimino, Paola; Rega, Nadia
Direct or Indirect ESPT Mechanism in CFP psamFP488? A Theoretical-Computational Investigation
2022 Donati, Greta; Rega, Nadia
Electronic and Vibrational Manifold of Tetracyanoethylene-Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics
2022 Coppola, Federico; Cimino, Paola; Perrella, Fulvio; Crisci, Luigi; Petrone, Alessio; Rega, Nadia
Nature of the Ultrafast Interligands Electron Transfers in Dye-Sensitized Solar Cells
2022 Perrella, F.; Li, X.; Petrone, A.; Rega, N.
Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics
2022 Brémond, Éric; Savarese, Marika; Rega, Nadia; Ciofini, Ilaria; Adamo, Carlo
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 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 Perrella, F.; Coppola, F.; Petrone, A.; Platella, C.; Montesarchio, D.; Stringaro, A.; Ravagnan, G.; Fuggetta, M. P.; Rega, N.; Musumeci, D.
Water-Mediated Excited State Proton Transfer of Pyranine-Acetate in Aqueous Solution: Vibrational Fingerprints from Ab Initio Molecular Dynamics
2021 Chiariello, M. G.; Raucci, U.; Donati, G.; Rega, N.
Structural Origin and Vibrational Fingerprints of the Ultrafast Excited State Proton Transfer of the Pyranine-Acetate Complex in Aqueous Solution
2021 Chiariello, M. G.; Donati, G.; Raucci, U.; Perrella, F.; Rega, N.
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 Perrella, F.; Petrone, A.; Rega, N.
Shedding light on the interaction of polydatin and resveratrol with G-quadruplex and duplex DNA: a biophysical, computational and biological approach
2020 Platella, C.; Raucci, U.; Rega, N.; D'Atri, S.; Levati, L.; Roviello, G. N.; Fuggetta, M. P.; Musumeci, D.; Montesarchio, D.
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 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 Raucci, U.; Perrella, F.; Donati, G.; Zoppi, M.; Petrone, A.; Rega, N.
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