Fulvio Perrella

Pubblicazioni

1) Perrella, F.; Li, X.; Petrone, A.; Rega, N. Nature of the Ultrafast Interligands Electron Transfers in Dye-Sensitized Solar Cells. JACS Au 2023, 3 (1), 70–79, doi.org/10.1021/jacsau.2c00556

2) Perrella, F.; Petrone, A.; Rega, N. Understanding Charge Dynamics in Dense Electronic Manifolds in Complex Environments. J Chem Theory Comput 2023, 19 (2), 626–639, doi.org/10.1021/acs.jctc.2c00794

3) Petrone, A.; Perrella, F.; Coppola, F.; Crisci, L.; Donati, G.; Cimino, P.; Rega, N. Ultrafast Photo-Induced Processes in Complex Environments: The Role of Accuracy in Excited-State Energy Potentials and Initial Conditions. Chem Phys Rev 2022, 3 (2), 021307, doi.org/10.1063/5.0085512

4) Perrella, F.^†; Langellotti, V.^†; Buttarazzi, E.; Cucciolito, M. E.; Melchiorre, M.; Pinto, G.; Prokopenko, V.; Rega, N.; Ruffo, F.; Petrone, A.; Esposito, R. Unveiling Stereo-Electronic Effects in Homogeneous Catalysis Integrating Theory and Experiments: The Potential of Dimeric Iron(III) Salen Complexes in Methyl Levulinate Transesterification. ChemCatChem 2024, 16 (3), e202300945. doi.org/10.1002/CCTC.202300945

5) Perrella, F.; 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. Phys Chem Chem Phys 2021, 23 (40), 22885–22896, doi.org/10.1039/D1CP03151A

6) Perrella, F.^†; Coppola, F.^†; Rega, N.; Petrone, A. An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning. Molecules 2023, 28 (8), 3411, doi.org/10.3390/molecules28083411

7) Perrella, F.; Raucci, U.; Chiariello, M. G.; Chino, M.; Maglio, O.; Lombardi, A.; Rega, N. Unveiling the Structure of a Novel Artificial Heme-Enzyme with Peroxidase-like Activity: A Theoretical Investigation. Biopolymers 2018, 109 (10), e23225, doi.org/10.1002/bip.23225

8) Perrella, F.; Coppola, F.; Petrone, A.; Platella, C.; Montesarchio, D.; Stringaro, A.; Ravagnan, G.; Fuggetta, M. P.; Rega, N.; Musumeci, D. 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. Biomolecules 2021, 11 (7), 1048, doi.org/10.3390/biom11071048

9) Raucci, U.; Perrella, F.; Donati, G.; Zoppi, M.; Petrone, A.; 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. J Comput Chem 2020, 41 (26), 2228–2239, doi.org/10.1002/jcc.26384

10) Coppola, F.^†; Perrella, F.^†; Petrone, A.; Donati, G.; 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. Front Mol Biosci 2020, 7, 569990, doi.org/10.3389/fmolb.2020.569990

11) Buttarazzi, E.; Perrella, F.; Rega, N.; Petrone, A. Watching the Interplay between Photoinduced Ultrafast Charge Dynamics and Nuclear Vibrations. J Chem Theory Comput 2023, 19 (23), 8751–8766, doi.org/10.1021/acs.jctc.3c00855

12) Korsaye, F.A.^†; Perrella, F.^†; Petrone, A.; Adamo, C.; Rega, N.; Ciofini, I. Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: an Analysis Based on Real Time Density Functional Theory and Density Descriptors. J Phys Chem A 2024, 128 (21), 4324–4334, doi.org/10.1021/acs.jpca.4c00934

13) Iuzzolino, G.; Perrella, F.; Valadan, M.; Petrone, A.; Altucci, C.; Rega, N. Photophysics of a Nucleic Acid–Protein Crosslinking Model Strongly Depends on Solvation Dynamics: An Experimental and Theoretical Study. Phys Chem Chem Phys 2024, 26 (15), 11755–11769, doi.org/10.1039/D3CP06254F

14) Coppola, F.; Cimino, P.; Perrella, F.; Crisci, L.; Petrone, A.; Rega, N. Electronic and Vibrational Manifold of Tetracyanoethylene-Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics. J Phys Chem A 2022, 126 (40), 7179–7192, doi.org/10.1021/acs.jpca.2c05001

15) Chiariello, M. G.; Donati, G.; Raucci, U.; Perrella, F.; Rega, N. Structural Origin and Vibrational Fingerprints of the Ultrafast Excited State Proton Transfer of the Pyranine-Acetate Complex in Aqueous Solution. J Phys Chem B 2021, 125 (36), 10273–10281, doi.org/10.1021/acs.jpcb.1c05590

16) Raucci, U.; Chiariello, M. G.; Coppola, F.; Perrella, F.; Savarese, M.; Ciofini, I.; Rega, N. An Electron Density Based Analysis to Establish the Electronic Adiabaticity of Proton Coupled Electron Transfer Reactions. J Comput Chem 2020, 41 (20), 1835–1841, doi.org/10.1002/jcc.26224

17) Perrella, F.; Petrone, A.; Rega, N. A second-order mass-weighting scheme for Atom-centered Density Matrix Propagation molecular dynamics. J Chem Theory Comput 2024, 20 (20), 8820–8832, doi.org/10.1021/acs.jctc.4c01031