Publications by authors named "Fulvio Perrella"

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Unveiling Vibrational Couplings in Model Peptides in Solution by a Theoretical Approach.
Federico Coppola, Fulvio Perrella, Alessio Petrone, Greta Donati, Luciana Marinelli

Molecules· July 2025

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Dynamics of energy-selected fragments from nucleobase-protein interaction molecular models revealed by combined photoelectron-photoion coincidence spectroscopy and theoretical simulation.
Mohammadhassan Valadan, Fulvio Perrella, Laura Carlini, Gabriele Iuzzolino, Jacopo Chiarinelli

J Chem Phys· July 2025

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Second-Order Mass-Weighting Scheme for Atom-Centered Density Matrix Propagation Molecular Dynamics.
Fulvio Perrella, Alessio Petrone, Nadia Rega

J Chem Theory Comput· October 2024

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Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors.
Feven-Alemu Korsaye, Fulvio Perrella, Alessio Petrone, Carlo Adamo, Nadia Rega

J Phys Chem A· May 2024

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Photophysics of a nucleic acid-protein crosslinking model strongly depends on solvation dynamics: an experimental and theoretical study.
Gabriele Iuzzolino, Fulvio Perrella, Mohammadhassan Valadan, Alessio Petrone, Carlo Altucci

Phys Chem Chem Phys· April 2024

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Watching the Interplay between Photoinduced Ultrafast Charge Dynamics and Nuclear Vibrations.
Edoardo Buttarazzi, Fulvio Perrella, Nadia Rega, Alessio Petrone

J Chem Theory Comput· December 2023

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An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning.
Fulvio Perrella, Federico Coppola, Nadia Rega, Alessio Petrone

Molecules· April 2023

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Understanding Charge Dynamics in Dense Electronic Manifolds in Complex Environments.
Fulvio Perrella, Alessio Petrone, Nadia Rega

J Chem Theory Comput· January 2023

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Nature of the Ultrafast Interligands Electron Transfers in Dye-Sensitized Solar Cells.
Fulvio Perrella, Xiaosong Li, Alessio Petrone, Nadia Rega

JACS Au· January 2023

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Electronic and Vibrational Manifold of Tetracyanoethylene-Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics.
Federico Coppola, Paola Cimino, Fulvio Perrella, Luigi Crisci, Alessio Petrone

J Phys Chem A· September 2022

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Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)(NCS)], [dcbpy = (4,4'-dicarboxy-2,2'-bipyridine)], molecular dynamics.
Fulvio Perrella, Alessio Petrone, Nadia Rega

Phys Chem Chem Phys· October 2021

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Structural Origin and Vibrational Fingerprints of the Ultrafast Excited State Proton Transfer of the Pyranine-Acetate Complex in Aqueous Solution.
Maria Gabriella Chiariello, Greta Donati, Umberto Raucci, Fulvio Perrella, Nadia Rega

J Phys Chem B· September 2021

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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.
Fulvio Perrella, Federico Coppola, Alessio Petrone, Chiara Platella, Daniela Montesarchio

Biomolecules· July 2021

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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.
Umberto Raucci, Fulvio Perrella, Greta Donati, Maria Zoppi, Alessio Petrone

J Comput Chem· October 2020

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A Not Obvious Correlation Between the Structure of Green Fluorescent Protein Chromophore Pocket and Hydrogen Bond Dynamics: A Choreography From Molecular Dynamics.
Federico Coppola, Fulvio Perrella, Alessio Petrone, Greta Donati, Nadia Rega

Front Mol Biosci· October 2020

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An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions.
Umberto Raucci, Maria Gabriella Chiariello, Federico Coppola, Fulvio Perrella, Marika Savarese

J Comput Chem· July 2020

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Unveiling the structure of a novel artificial heme-enzyme with peroxidase-like activity: A theoretical investigation.
Fulvio Perrella, Umberto Raucci, Maria Gabriella Chiariello, Marco Chino, Ornella Maglio

Biopolymers· August 2018

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