PERRELLA, FULVIO
PERRELLA, FULVIO
Unveiling the structure of a novel artificial heme-enzyme with peroxidase-like activity: A theoretical investigation
2018 Perrella, Fulvio; Raucci, Umberto; Chiariello, Maria Gabriella; Chino, Marco; Maglio, Ornella; Lombardi, Angela; Rega, Nadia; Lombardi, Angelina
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.
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.
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.
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.
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.
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.
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
Understanding Charge Dynamics in Dense Electronic Manifolds in Complex Environments
2023 Perrella, Fulvio; 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.
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
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
Watching the Interplay between Photoinduced Ultrafast Charge Dynamics and Nuclear Vibrations
2023 Buttarazzi, Edoardo; Perrella, Fulvio; Rega, Nadia; Petrone, Alessio
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 Korsaye, Feven-Alemu; Perrella, Fulvio; Petrone, Alessio; Adamo, Carlo; Rega, Nadia; Ciofini, Ilaria
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
Second-Order Mass-Weighting Scheme for Atom-Centered Density Matrix Propagation Molecular Dynamics
2024 Perrella, F.; Petrone, A.; Rega, N.