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Unveiling Stereo‐Electronic Effects in Homogeneous Catalysis Integrating Theory and Experiments: the Potential of Dimeric Iron(III) Salen Complexes in Methyl Levulinate Transesterification 1.1 Articolo in rivista 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 1.1 Articolo in rivista 2023 Perrella, Fulvio; Petrone, Alessio; Rega, Nadia
Watching the Interplay between Photoinduced Ultrafast Charge Dynamics and Nuclear Vibrations 1.1 Articolo in rivista 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 1.1 Articolo in rivista 2023 Crisci, Luigi; Coppola, Federico; Petrone, Alessio; Rega, Nadia
An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning 1.1 Articolo in rivista 2023 Perrella, Fulvio; Coppola, Federico; Rega, Nadia; Petrone, Alessio
Assessment of the robustness of MIL-88A in an aqueous solution: Experimental and DFT investigations 1.1 Articolo in rivista 2023 Hmoudah, M.; El-Qanni, A.; Tesser, R.; Esposito, R.; Petrone, A.; Jung, O. -S.; Salmi, T.; Russo, V.; Di Serio, M.
Nature of the Ultrafast Interligands Electron Transfers in Dye-Sensitized Solar Cells 1.1 Articolo in rivista 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 1.1 Articolo in rivista 2022 Petrone, Alessio; Perrella, Fulvio; Coppola, Federico; Crisci, Luigi; Donati, Greta; Cimino, Paola; Rega, Nadia
Switchable light vs. acid-induced transformations of complex framework compounds at room temperature 1.1 Articolo in rivista 2022 Kobzev, Maxim S.; Titov, Alexander A.; Borisova, Tatiana N.; Voskressensky, Leonid G.; Varlamov, Alexey V.; D'Alterio, Massimo Christian; Petrone, Alessio; Luque, Rafael; Talarico, Giovanni
Electronic and Vibrational Manifold of Tetracyanoethylene-Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics 1.1 Articolo in rivista 2022 Coppola, Federico; Cimino, Paola; Perrella, Fulvio; Crisci, Luigi; Petrone, Alessio; Rega, Nadia
Electronic Structures and Spectroscopic Signatures of Noble-Gas-Doped Nanodiamonds 1.1 Articolo in rivista 2022 Beck, R. A.; Huang, Y.; Petrone, A.; Abbott, J. W.; Pauzauskie, P. J.; Li, X.
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 1.1 Articolo in rivista 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 1.1 Articolo in rivista 2021 Perrella, F.; Petrone, A.; 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 1.1 Articolo in rivista 2021 Perrella, F.; Coppola, F.; Petrone, A.; Platella, C.; Montesarchio, D.; Stringaro, A.; Ravagnan, G.; Fuggetta, M. P.; Rega, N.; Musumeci, D.
Multiresolution continuous wavelet transform for studying coupled solute-solvent vibrations via ab initio molecular dynamics 1.1 Articolo in rivista 2020 Donati, G.; 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 1.1 Articolo in rivista 2020 Coppola, F.; Perrella, F.; Petrone, A.; Donati, G.; Rega, N.
Spectroscopic Signatures of the B and H4Polyatomic Nitrogen Aggregates in Nanodiamond 1.1 Articolo in rivista 2020 Beck, R. A.; Lu, L.; Petrone, A.; Ong, A. C.; Pauzauskie, P. J.; Li, X.
The Chronus Quantum software package 1.1 Articolo in rivista 2020 Williams-Young, D. B.; Petrone, A.; Sun, S.; Stetina, T. F.; Lestrange, P.; Hoyer, C. E.; Nascimento, D. R.; Koulias, L.; Wildman, A.; Kasper, J.; Goings, J. J.; Ding, F.; Deprince, A. E.; Valeev, E. F.; Li, X.
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 1.1 Articolo in rivista 2020 Raucci, U.; Perrella, F.; Donati, G.; Zoppi, M.; Petrone, A.; Rega, N.
High-pressure, high-temperature molecular doping of nanodiamond 1.1 Articolo in rivista 2019 Crane, M. J.; Petrone, A.; Beck, R. A.; Lim, M. B.; Zhou, X.; Li, X.; Stroud, R. M.; Pauzauskie, P. J.
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