DONATI, GRETA
DONATI, GRETA
DIPARTIMENTO DI FARMACIA
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
On the different strength of photoacids
2016 Cimino, Paola; Raucci, Umberto; Donati, Greta; Chiariello, MARIA GABRIELLA; Schiazza, Martina; Coppola, Federico; 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 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
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
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
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
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
2020 Raucci, U.; Perrella, F.; Donati, G.; Zoppi, M.; Petrone, A.; Rega, N.
Multiresolution continuous wavelet transform for studying coupled solute-solvent vibrations via ab initio molecular dynamics
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
2020 Coppola, F.; Perrella, F.; Petrone, A.; Donati, G.; 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.
Efficient Hybrid Particle-Field Coarse-Grained Model of Polymer Filler Interactions: Multiscale Hierarchical Structure of Carbon Black Particles in Contact with Polyethylene
2021 Caputo, S.; Hristov, V.; Nicola, A. D.; Herbst, H.; Pizzirusso, A.; Donati, G.; Munao, G.; Albunia, A. R.; Milano, G.
Enriching the arsenal of pharmacological tools against mical2
2021 Barravecchia, I.; Barresi, E.; Russo, C.; Scebba, F.; De Cesari, C.; Mignucci, V.; De Luca, D.; Salerno, S.; La Pietra, V.; Giustiniano, M.; Pelliccia, S.; Brancaccio, D.; Donati, G.; Da Settimo, F.; Taliani, S.; Angeloni, D.; Marinelli, L.
Interfering with the Tumor-Immune Interface: Making Way for Triazine-Based Small Molecules as Novel PD-L1 Inhibitors
2021 Russomanno, P.; Assoni, G.; Amato, J.; D'Amore, V. M.; Scaglia, R.; Brancaccio, D.; Pedrini, M.; Polcaro, G.; La Pietra, V.; Orlando, P.; Falzoni, M.; Cerofolini, L.; Giuntini, S.; Fragai, M.; Pagano, B.; Donati, G.; Novellino, E.; Quintavalle, C.; Condorelli, G.; Sabbatino, F.; Seneci, P.; Arosio, D.; Pepe, S.; Marinelli, L.
Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model
2019 Wildman, A.; Donati, G.; Lipparini, F.; Mennucci, B.; Li, X.
Molecular Vibration Induced Plasmon Decay
2017 Donati, G.; Lingerfelt, D. B.; Aikens, C. M.; Li, X.
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.
Anisotropic Polarizability-Induced Plasmon Transfer
2018 Donati, G.; Lingerfelt, D. B.; Aikens, C. M.; Li, X.
| Titolo | Tipologia | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|---|
| 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 | |
| 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 | |
| "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 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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. | |
| 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. | |
| 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. | |
| Efficient Hybrid Particle-Field Coarse-Grained Model of Polymer Filler Interactions: Multiscale Hierarchical Structure of Carbon Black Particles in Contact with Polyethylene | 1.1 Articolo in rivista | 2021 | Caputo, S.; Hristov, V.; Nicola, A. D.; Herbst, H.; Pizzirusso, A.; Donati, G.; Munao, G.; Albunia, A. R.; Milano, G. | |
| Enriching the arsenal of pharmacological tools against mical2 | 1.1 Articolo in rivista | 2021 | Barravecchia, I.; Barresi, E.; Russo, C.; Scebba, F.; De Cesari, C.; Mignucci, V.; De Luca, D.; Salerno, S.; La Pietra, V.; Giustiniano, M.; Pelliccia, S.; Brancaccio, D.; Donati, G.; Da Settimo, F.; Taliani, S.; Angeloni, D.; Marinelli, L. | |
| Interfering with the Tumor-Immune Interface: Making Way for Triazine-Based Small Molecules as Novel PD-L1 Inhibitors | 1.1 Articolo in rivista | 2021 | Russomanno, P.; Assoni, G.; Amato, J.; D'Amore, V. M.; Scaglia, R.; Brancaccio, D.; Pedrini, M.; Polcaro, G.; La Pietra, V.; Orlando, P.; Falzoni, M.; Cerofolini, L.; Giuntini, S.; Fragai, M.; Pagano, B.; Donati, G.; Novellino, E.; Quintavalle, C.; Condorelli, G.; Sabbatino, F.; Seneci, P.; Arosio, D.; Pepe, S.; Marinelli, L. | |
| Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model | 1.1 Articolo in rivista | 2019 | Wildman, A.; Donati, G.; 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. | |
| 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. | |
| Anisotropic Polarizability-Induced Plasmon Transfer | 1.1 Articolo in rivista | 2018 | Donati, G.; Lingerfelt, D. B.; Aikens, C. M.; Li, X. |