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
Understanding Charge Dynamics in Dense Electronic Manifolds in Complex Environments
2023 Perrella, Fulvio; Petrone, Alessio; 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
An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning
2023 Perrella, Fulvio; Coppola, Federico; Rega, Nadia; Petrone, Alessio
Direct or Indirect ESPT Mechanism in CFP psamFP488? A Theoretical-Computational Investigation
2022 Donati, Greta; Rega, Nadia
Nature of the Ultrafast Interligands Electron Transfers in Dye-Sensitized Solar Cells
2022 Perrella, F.; Li, X.; Petrone, A.; Rega, N.
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
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
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
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.
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.
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.
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.
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.
An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions
2020 Raucci, U.; Chiariello, M. G.; Coppola, F.; Perrella, F.; Savarese, M.; Ciofini, I.; Rega, N.
Time-Resolved Vibrational Analysis of Excited State Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case of the Pyranine Photoacid in Aqueous Solution
2020 Chiariello, M. G.; Donati, G.; Rega, N.
Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine
2020 Raucci, U.; Savarese, M.; Adamo, C.; Ciofini, I.; Rega, N.
Multiresolution continuous wavelet transform for studying coupled solute-solvent vibrations via ab initio molecular dynamics
2020 Donati, G.; Petrone, A.; Rega, N.
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