An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions
Raucci, Umberto, Chiariello, Maria Gabriella, Coppola, Federico, Perrella, Fulvio, Savarese, Marika, Ciofini, Ilaria, Rega, Nadia
Published in Journal of computational chemistry (30.07.2020)
Published in Journal of computational chemistry (30.07.2020)
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Journal Article
A Not Obvious Correlation Between the Structure of Green Fluorescent Protein Chromophore Pocket and Hydrogen Bond Dynamics: A Choreography From ab initio Molecular Dynamics
Coppola, Federico, Perrella, Fulvio, Petrone, Alessio, Donati, Greta, Rega, Nadia
Published in Frontiers in molecular biosciences (27.10.2020)
Published in Frontiers in molecular biosciences (27.10.2020)
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Journal Article
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
Perrella, Fulvio, Coppola, Federico, Petrone, Alessio, Platella, Chiara, Montesarchio, Daniela, Stringaro, Annarita, Ravagnan, Giampietro, Fuggetta, Maria Pia, Rega, Nadia, Musumeci, Domenica
Published in Biomolecules (Basel, Switzerland) (16.07.2021)
Published in Biomolecules (Basel, Switzerland) (16.07.2021)
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Journal Article
Understanding Charge Dynamics in Dense Electronic Manifolds in Complex Environments
Perrella, Fulvio, Petrone, Alessio, Rega, Nadia
Published in Journal of chemical theory and computation (24.01.2023)
Published in Journal of chemical theory and computation (24.01.2023)
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Journal Article
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
Perrella, Fulvio, Petrone, Alessio, Rega, Nadia
Published in Physical chemistry chemical physics : PCCP (20.10.2021)
Published in Physical chemistry chemical physics : PCCP (20.10.2021)
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Journal Article
Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)(NCS)], [dcbpy = (4,4′-dicarboxy-2,2′-bipyridine)], molecular dynamics
Perrella, Fulvio, Petrone, Alessio, Rega, Nadia
Published in Physical chemistry chemical physics : PCCP (20.10.2021)
Published in Physical chemistry chemical physics : PCCP (20.10.2021)
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Journal Article
Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors
Korsaye, Feven-Alemu, Perrella, Fulvio, Petrone, Alessio, Adamo, Carlo, Rega, Nadia, Ciofini, Ilaria
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.05.2024)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.05.2024)
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Journal Article
Electronic and Vibrational Manifold of Tetracyanoethylene–Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics
Coppola, Federico, Cimino, Paola, Perrella, Fulvio, Crisci, Luigi, Petrone, Alessio, Rega, Nadia
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.10.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.10.2022)
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Journal Article
Photophysics of a nucleic acid-protein crosslinking model strongly depends on solvation dynamics: an experimental and theoretical study
Iuzzolino, Gabriele, Perrella, Fulvio, Valadan, Mohammadhassan, Petrone, Alessio, Altucci, Carlo, Rega, Nadia
Published in Physical chemistry chemical physics : PCCP (17.04.2024)
Published in Physical chemistry chemical physics : PCCP (17.04.2024)
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Journal Article
Structural Origin and Vibrational Fingerprints of the Ultrafast Excited State Proton Transfer of the Pyranine-Acetate Complex in Aqueous Solution
Chiariello, Maria Gabriella, Donati, Greta, Raucci, Umberto, Perrella, Fulvio, Rega, Nadia
Published in The journal of physical chemistry. B (16.09.2021)
Published in The journal of physical chemistry. B (16.09.2021)
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Journal Article
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
Raucci, Umberto, Perrella, Fulvio, Donati, Greta, Zoppi, Maria, Petrone, Alessio, Rega, Nadia
Published in Journal of computational chemistry (05.10.2020)
Published in Journal of computational chemistry (05.10.2020)
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Journal Article
Cover Image, Volume 41, Issue 26
Raucci, Umberto, Perrella, Fulvio, Donati, Greta, Zoppi, Maria, Petrone, Alessio, Rega, Nadia
Published in Journal of computational chemistry (05.10.2020)
Published in Journal of computational chemistry (05.10.2020)
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Journal Article
Unveiling the structure of a novel artificial heme‐enzyme with peroxidase‐like activity: A theoretical investigation
Perrella, Fulvio, Raucci, Umberto, Chiariello, Maria Gabriella, Chino, Marco, Maglio, Ornella, Lombardi, Angela, Rega, Nadia
Published in Biopolymers (01.08.2018)
Published in Biopolymers (01.08.2018)
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Journal Article
Unveiling Stereo‐Electronic Effects in Homogeneous Catalysis Integrating Theory and Experiments: the Potential of Dimeric Iron(III) Salen Complexes in Methyl Levulinate Transesterification
Perrella, Fulvio, Langellotti, Vincenzo, Buttarazzi, Edoardo, Cucciolito, Maria Elena, Melchiorre, Massimo, Pinto, Gabriella, Prokopenko, Valeriia, Rega, Nadia, Ruffo, Francesco, Petrone, Alessio, Esposito, Roberto
Published in ChemCatChem (08.02.2024)
Published in ChemCatChem (08.02.2024)
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Journal Article