Sfoglia per Autore
A Not Obvious Correlation Between the Structure of Green Fluorescent Protein Chromophore Pocket and Hydrogen Bond Dynamics: A Choreography From ab initio Molecular Dynamics
2020 Coppola, F.; Perrella, F.; Petrone, A.; Donati, G.; 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.
Shedding light on the interaction of polydatin and resveratrol with G-quadruplex and duplex DNA: a biophysical, computational and biological approach
2020 Platella, C.; Raucci, U.; Rega, N.; D'Atri, S.; Levati, L.; Roviello, G. N.; Fuggetta, M. P.; Musumeci, D.; Montesarchio, D.
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 the Electron Transfer Chain in an Artificial Photosynthetic Machine
2020 Raucci, U.; Savarese, M.; Adamo, C.; Ciofini, I.; 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
Iron(III) Complexes for Highly Efficient and Sustainable Ketalization of Glycerol: A Combined Experimental and Theoretical Study
2019 Esposito, Roberto; Raucci, Umberto; Cucciolito, Maria E.; Di Guida, Rossella; Scamardella, Carmen; Rega, Nadia; Ruffo, Francesco
The mechanism of a green fluorescent protein proton shuttle unveiled in the time-resolved frequency domain by excited state ab initio dynamics
2018 Donati, Greta; Petrone, Alessio; Caruso, Pasquale; 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
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
Turn-on fluorescence detection of protein by molecularly imprinted hydrogels based on supramolecular assembly of peptide multi-functional blocks
2018 Battista, Edmondo; Scognamiglio, Pasqualina L.; Di Luise, Nunzia; Raucci, Umberto; Donati, Greta; Rega, Nadia; Netti, Paolo A.; Causa, Filippo
Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study
2017 Savarese, Marika; Raucci, Umberto; Fukuda, Ryoichi; Adamo, Carlo; Ehara, Masahiro; Rega, Nadia; Ciofini, Ilaria
A qualitative model to identify non-radiative decay channels: the spiropyran as case study
2016 Savarese, Marika; Raucci, Umberto; Netti, PAOLO ANTONIO; Adamo, Carlo; Rega, Nadia; Ciofini, Ilaria
On the different strength of photoacids
2016 Cimino, Paola; Raucci, Umberto; Donati, Greta; Chiariello, MARIA GABRIELLA; Schiazza, Martina; Coppola, Federico; Rega, Nadia
Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules
2016 Savarese, Marika; Brémond, Éric; Adamo, Carlo; Rega, Nadia; Ciofini, Ilaria
Unveiling the Reactivity of a Synthetic Mimic of the Oxygen Evolving Complex
2016 Raucci, Umberto; Ciofini, Ilaria; Adamo, Carlo; Rega, Nadia
On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path
2016 Petrone, Alessio; Cimino, Paola; Donati, Greta; Hratchian, Hrant P; Frisch, Michael J; Rega, Nadia
Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies
2016 Cerezo, Javier; Petrone, Alessio; Ferrer, Francisco J. Avila; Donati, Greta; Santoro, Fabrizio; Improta, Roberto; Rega, Nadia
"Watching" Polaron Pair Formation from First-Principles Electron-Nuclear Dynamics
2016 Donati, Greta; Lingerfelt, David B; Petrone, Alessio; Rega, Nadia; Li, Xiaosong
Exploring excited states using Time Dependent Density Functional Theory and density-based indexes
2015 Adamo, Carlo; Le Bahers, Tangui; Savarese, Marika; Wilbraham, Liam; García, Gregorio; Fukuda, Ryoichi; Ehara, Masahiro; Rega, Nadia; Ciofini, Ilaria
| Titolo | Tipologia | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|---|
| 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. | |
| An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions | 1.1 Articolo in rivista | 2020 | Raucci, U.; Chiariello, M. G.; Coppola, F.; Perrella, F.; Savarese, M.; Ciofini, I.; Rega, N. | |
| Shedding light on the interaction of polydatin and resveratrol with G-quadruplex and duplex DNA: a biophysical, computational and biological approach | 1.1 Articolo in rivista | 2020 | Platella, C.; Raucci, U.; Rega, N.; D'Atri, S.; Levati, L.; Roviello, G. N.; Fuggetta, M. P.; Musumeci, D.; Montesarchio, D. | |
| Time-Resolved Vibrational Analysis of Excited State Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case of the Pyranine Photoacid in Aqueous Solution | 1.1 Articolo in rivista | 2020 | Chiariello, M. G.; Donati, G.; Rega, N. | |
| Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine | 1.1 Articolo in rivista | 2020 | Raucci, U.; Savarese, M.; Adamo, C.; Ciofini, I.; Rega, N. | |
| Unveiling anharmonic coupling by means of excited state ab initio dynamics: Application to diarylethene photoreactivity | 1.1 Articolo in rivista | 2019 | Chiariello, Maria Gabriella; Raucci, Umberto; Coppola, Federico; Rega, Nadia | |
| Iron(III) Complexes for Highly Efficient and Sustainable Ketalization of Glycerol: A Combined Experimental and Theoretical Study | 1.1 Articolo in rivista | 2019 | Esposito, Roberto; Raucci, Umberto; Cucciolito, Maria E.; Di Guida, Rossella; Scamardella, Carmen; Rega, Nadia; Ruffo, Francesco | |
| The mechanism of a green fluorescent protein proton shuttle unveiled in the time-resolved frequency domain by excited state ab initio dynamics | 1.1 Articolo in rivista | 2018 | Donati, Greta; Petrone, Alessio; Caruso, Pasquale; Rega, Nadia | |
| Unveiling the structure of a novel artificial heme-enzyme with peroxidase-like activity: A theoretical investigation | 1.1 Articolo in rivista | 2018 | Perrella, Fulvio; Raucci, Umberto; Chiariello, Maria Gabriella; Chino, Marco; Maglio, Ornella; Lombardi, Angela; Rega, Nadia; Lombardi, Angelina | |
| Exploring Nuclear Photorelaxation of Pyranine in Aqueous Solution: An Integrated Ab-Initio Molecular Dynamics and Time Resolved Vibrational Analysis Approach | 1.1 Articolo in rivista | 2018 | Chiariello, Maria Gabriella; Rega, Nadia | |
| Turn-on fluorescence detection of protein by molecularly imprinted hydrogels based on supramolecular assembly of peptide multi-functional blocks | 1.1 Articolo in rivista | 2018 | Battista, Edmondo; Scognamiglio, Pasqualina L.; Di Luise, Nunzia; Raucci, Umberto; Donati, Greta; Rega, Nadia; Netti, Paolo A.; Causa, Filippo | |
| Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study | 1.1 Articolo in rivista | 2017 | Savarese, Marika; Raucci, Umberto; Fukuda, Ryoichi; Adamo, Carlo; Ehara, Masahiro; Rega, Nadia; Ciofini, Ilaria | |
| A qualitative model to identify non-radiative decay channels: the spiropyran as case study | 1.1 Articolo in rivista | 2016 | Savarese, Marika; Raucci, Umberto; Netti, PAOLO ANTONIO; Adamo, Carlo; Rega, Nadia; Ciofini, Ilaria | |
| On the different strength of photoacids | 1.1 Articolo in rivista | 2016 | Cimino, Paola; Raucci, Umberto; Donati, Greta; Chiariello, MARIA GABRIELLA; Schiazza, Martina; Coppola, Federico; Rega, Nadia | |
| Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules | 1.1 Articolo in rivista | 2016 | Savarese, Marika; Brémond, Éric; Adamo, Carlo; Rega, Nadia; Ciofini, Ilaria | |
| Unveiling the Reactivity of a Synthetic Mimic of the Oxygen Evolving Complex | 1.1 Articolo in rivista | 2016 | Raucci, Umberto; Ciofini, Ilaria; Adamo, Carlo; Rega, Nadia | |
| On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path | 1.1 Articolo in rivista | 2016 | Petrone, Alessio; Cimino, Paola; Donati, Greta; Hratchian, Hrant P; Frisch, Michael J; Rega, Nadia | |
| Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies | 1.1 Articolo in rivista | 2016 | Cerezo, Javier; Petrone, Alessio; Ferrer, Francisco J. Avila; Donati, Greta; Santoro, Fabrizio; Improta, Roberto; Rega, Nadia | |
| "Watching" Polaron Pair Formation from First-Principles Electron-Nuclear Dynamics | 1.1 Articolo in rivista | 2016 | Donati, Greta; Lingerfelt, David B; Petrone, Alessio; Rega, Nadia; Li, Xiaosong | |
| Exploring excited states using Time Dependent Density Functional Theory and density-based indexes | 1.1 Articolo in rivista | 2015 | Adamo, Carlo; Le Bahers, Tangui; Savarese, Marika; Wilbraham, Liam; García, Gregorio; Fukuda, Ryoichi; Ehara, Masahiro; Rega, Nadia; Ciofini, Ilaria |
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