Sfoglia per Autore
All-atom model of atactic 2-vinyl pyridine polymer: Structural properties investigation by molecular dynamics simulations
2019 Caputo, S.; De Nicola, A.; Donati, G.; David, A.; Raos, G.; Milano, G.
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
Anisotropic Polarizability-Induced Plasmon Transfer
2018 Donati, G.; Lingerfelt, D. B.; Aikens, C. M.; Li, X.
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
Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field
2017 Donati, G.; Wildman, A.; Caprasecca, S.; Lingerfelt, D. B.; Lipparini, F.; Mennucci, B.; Li, X.
Molecular Vibration Induced Plasmon Decay
2017 Donati, G.; Lingerfelt, D. B.; Aikens, C. M.; Li, X.
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
On the different strength of photoacids
2016 Cimino, Paola; Raucci, Umberto; Donati, Greta; Chiariello, MARIA GABRIELLA; Schiazza, Martina; Coppola, Federico; Rega, Nadia
Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches
2015 Petrone, Alessio; Cerezo, Javier; Ferrer, Francisco J. Avila; Donati, Greta; Improta, Roberto; Rega, Nadia; Santoro, Fabrizio
Time-resolved vibrational analysis to unveil excited state proton transfer mechanisms: A theoretical-computational protocol
2014 Donati, Greta; Petrone, Alessio; Rega, Nadia
Understanding THz and IR signals beneath time-resolved fluorescence from excited state ab-initio dynamics
2014 Petrone, Alessio; Donati, Greta; Pasquale, Caruso; Rega, Nadia
| Titolo | Tipologia | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|---|
| All-atom model of atactic 2-vinyl pyridine polymer: Structural properties investigation by molecular dynamics simulations | 1.1 Articolo in rivista | 2019 | Caputo, S.; De Nicola, A.; Donati, G.; David, A.; Raos, G.; Milano, G. | |
| 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 | |
| Anisotropic Polarizability-Induced Plasmon Transfer | 1.1 Articolo in rivista | 2018 | Donati, G.; Lingerfelt, D. B.; Aikens, C. M.; Li, X. | |
| 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 | |
| Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field | 1.1 Articolo in rivista | 2017 | Donati, G.; Wildman, A.; Caprasecca, S.; Lingerfelt, D. B.; Lipparini, F.; Mennucci, B.; Li, X. | |
| Molecular Vibration Induced Plasmon Decay | 1.1 Articolo in rivista | 2017 | Donati, G.; Lingerfelt, D. B.; Aikens, C. M.; Li, X. | |
| 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 | |
| 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 | |
| Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches | 1.1 Articolo in rivista | 2015 | Petrone, Alessio; Cerezo, Javier; Ferrer, Francisco J. Avila; Donati, Greta; Improta, Roberto; Rega, Nadia; Santoro, Fabrizio | |
| Time-resolved vibrational analysis to unveil excited state proton transfer mechanisms: A theoretical-computational protocol | 4.2 Abstract in Atti di convegno | 2014 | Donati, Greta; Petrone, Alessio; Rega, Nadia | |
| Understanding THz and IR signals beneath time-resolved fluorescence from excited state ab-initio dynamics | 1.1 Articolo in rivista | 2014 | Petrone, Alessio; Donati, Greta; Pasquale, Caruso; Rega, Nadia |
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