Sfoglia per Autore
Efficient computational implementation of polymer physics models to explore chromatin structure
2022 Conte, M.; Esposito, A.; Fiorillo, L.; Campanile, R.; Annunziatella, C.; Corrado, A.; Chiariello, M. G.; Bianco, S.; Chiariello, A. M.
Water-Mediated Excited State Proton Transfer of Pyranine-Acetate in Aqueous Solution: Vibrational Fingerprints from Ab Initio Molecular Dynamics
2021 Chiariello, M. G.; Raucci, U.; Donati, G.; Rega, N.
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
2021 Coppola, F.; Cimino, P.; Raucci, U.; Chiariello, M. G.; 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.
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.
Time-Resolved Vibrational Analysis of Excited State Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case of the Pyranine Photoacid in Aqueous Solution
2020 Chiariello, M. G.; Donati, G.; Rega, N.
Modeling Excited-State Proton Transfer to Solvent: A Dynamics Study of a Super Photoacid with a Hybrid Implicit/Explicit Solvent Model
2020 Raucci, U.; Chiariello, M. G.; Rega, N.
Unveiling anharmonic coupling by means of excited state ab initio dynamics: Application to diarylethene photoreactivity
2019 Chiariello, Maria Gabriella; Raucci, Umberto; Coppola, Federico; Rega, Nadia
Exploring Nuclear Photorelaxation of Pyranine in Aqueous Solution: An Integrated Ab-Initio Molecular Dynamics and Time Resolved Vibrational Analysis Approach
2018 Chiariello, Maria Gabriella; Rega, Nadia
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
On the different strength of photoacids
2016 Cimino, Paola; Raucci, Umberto; Donati, Greta; Chiariello, MARIA GABRIELLA; Schiazza, Martina; Coppola, Federico; Rega, Nadia
Legenda icone
- file ad accesso aperto
- file disponibili sulla rete interna
- file disponibili agli utenti autorizzati
- file disponibili solo agli amministratori
- file sotto embargo
- nessun file disponibile