Sfoglia per Autore
Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics
2022 Brémond, Éric; Savarese, Marika; Rega, Nadia; Ciofini, Ilaria; Adamo, Carlo
Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine
2020 Raucci, U.; Savarese, M.; Adamo, C.; Ciofini, I.; 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.
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
Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules
2016 Savarese, Marika; Brémond, Éric; Adamo, Carlo; Rega, Nadia; Ciofini, Ilaria
Intrinsic and dynamical reaction pathways of an excited state proton transfer
2015 Raucci, Umberto; Savarese, Marika; Adamo, Carlo; Ciofini, Ilaria; Rega, Nadia
Describing Excited State Intramolecular Proton Transfer (ESIPT) in Dual Emissive Systems: A Density Functional Theory Based Analysis
2015 Liam, Wilbraham; Savarese, Marika; Rega, Nadia; Carlo, Adamo; Ilaria, Ciofini
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
Non-radiative decay paths in rhodamines: new theoretical insights
2014 Savarese, Marika; Raucci, Umberto; Carlo, Adamo; Netti, PAOLO ANTONIO; Ilaria, Ciofini; Rega, Nadia
Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory
2014 Savarese, Marika; Netti, PAOLO ANTONIO; Rega, Nadia; Carlo, Adamo; Ilaria, Ciofini
Another Brick in the Wall of PCET reactions:a DFT point of view
2014 Raucci, Umberto; Savarese, Marika; Rega, Nadia
Modeling of charge transfer processes to understand photophysical signatures: The case of Rhodamine 110
2014 Savarese, Marika; Raucci, Umberto; Netti, PAOLO ANTONIO; Carlo, Adamo; Ilaria, Ciofini; Rega, Nadia
| Titolo | Tipologia | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|---|
| Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics | 1.1 Articolo in rivista | 2022 | Brémond, Éric; Savarese, Marika; Rega, Nadia; Ciofini, Ilaria; Adamo, Carlo | |
| 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. | |
| 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. | |
| 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 | |
| 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 | |
| Intrinsic and dynamical reaction pathways of an excited state proton transfer | 1.1 Articolo in rivista | 2015 | Raucci, Umberto; Savarese, Marika; Adamo, Carlo; Ciofini, Ilaria; Rega, Nadia | |
| Describing Excited State Intramolecular Proton Transfer (ESIPT) in Dual Emissive Systems: A Density Functional Theory Based Analysis | 1.1 Articolo in rivista | 2015 | Liam, Wilbraham; Savarese, Marika; Rega, Nadia; Carlo, Adamo; Ilaria, Ciofini | |
| 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 | |
| Non-radiative decay paths in rhodamines: new theoretical insights | 1.1 Articolo in rivista | 2014 | Savarese, Marika; Raucci, Umberto; Carlo, Adamo; Netti, PAOLO ANTONIO; Ilaria, Ciofini; Rega, Nadia | |
| Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory | 1.1 Articolo in rivista | 2014 | Savarese, Marika; Netti, PAOLO ANTONIO; Rega, Nadia; Carlo, Adamo; Ilaria, Ciofini | |
| Another Brick in the Wall of PCET reactions:a DFT point of view | 4.2 Abstract in Atti di convegno | 2014 | Raucci, Umberto; Savarese, Marika; Rega, Nadia | |
| Modeling of charge transfer processes to understand photophysical signatures: The case of Rhodamine 110 | 1.1 Articolo in rivista | 2014 | Savarese, Marika; Raucci, Umberto; Netti, PAOLO ANTONIO; Carlo, Adamo; Ilaria, Ciofini; Rega, Nadia |
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