Sfoglia per Autore
Intramolecular photo-induced charge transfer in visual retinal chromophore mimics: electron density-based indices at the TD-DFT and post-HF levels
2016 Demoulin, Baptiste; El-Tahawy, Mohsen M. T.; Nenov, Artur; Garavelli, Marco; Le Bahers, Tangui
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
2016 Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K.; Chibotaru, Liviu F.; Delcey, Mickaël G.; De Vico, Luca; Ignacio, Fdez. Galván; Ferré, Nicolas; Frutos, Luis Manuel; Gagliardi, Laura; Garavelli, Marco; Giussani, Angelo; Hoyer, Chad E.; Li Manni, Giovanni; Lischka, Hans; Ma, Dongxia; Malmqvist, Per Åke; Müller, Thomas; Nenov, Artur; Olivucci, Massimo; Pedersen, Thomas Bondo; Peng, Daoling; Plasser, Felix; Pritchard, Ben; Reiher, Markus; Rivalta, Ivan; Schapiro, Igor; Segarra-Martí, Javier; Stenrup, Michael; Truhlar, Donald G.; Ungur, Liviu; Valentini, Alessio; Vancoillie, Steven; Veryazov, Valera; Vysotskiy, Victor P.; Weingart, Oliver; Zapata, Felipe; Lindh, Roland
Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides
2017 Pepino, Ana Julieta; Segarra-Martí, Javier; Nenov, Artur; Improta, Roberto; Garavelli, Marco
Tracking azobenzene photoisomerization with sub-20-fs UV pulses
2017 Borrego-Varillas, Rocio ;Nenov, Artur ; Oriana, Aurelio; Ganzer, Lucia ; Omachi Junko;Conti, Irene ;Segarra-Marti, Javier ;Manzoni, Cristian ;Garavelli, Marco ;Cerullo, Giulio
Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy
2017 Martãnez-fernã¡ndez, L.; Pepino, A. J.; Segarra-martã, J.; Jovaiå¡aitei, J.; Vaya, I.; Nenov, Artur; Markovitsi, D.; Gustavsson, T.; Banyasz, A.; Garavelli, Marco; Improta, Roberto
On the Simulation of Two-dimensional Electronic Spectroscopy of Indole-containing Peptides
2017 Giussani, Angelo; Marcheselli, Jacopo; Mukamel, Shaul; Garavelli, Marco; Nenov, Artur
Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6â4 ThymineâThymine Photodimerization in a DNA Duplex
2017 Conti, Irene; Martãnez-fernã¡ndez, Lara; Esposito, Luciana; Hofinger, Siegfried; Nenov, Artur; Garavelli, Marco; Improta, Roberto
The highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulations
2018 Javier Segarra-Martí; Ana J. Pepino; Artur Nenov; Shaul Mukamel; Marco Garavelli; Ivan Rivalta
Theoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of Protocols
2018 Gholami Samira, Nenov Artur, Rivalta Ivan, Bocola Marco, Bordbar A. Khalegh, Schwaneberg Ulrich, Davari Mehdi D., Garavelli Marco
Observation of the Sub-100 Femtosecond Population of a Dark State in a Thiobase Mediating Intersystem Crossing
2018 Borrego-Varillas, Rocío; Teles-Ferreira, Danielle C.; Nenov, Artur; Conti, Irene; Ganzer, Lucia; Manzoni, Cristian; Garavelli, Marco*; Maria De Paula, Ana; Cerullo, Giulio
Impacts of hydroxylation on the photophysics of chalcones: Insights into the relation between the chemical composition and the electronic structure
2018 Kalchevski, Dobromir A.; Petrov, Vesselin; Tadjer, Alia; Nenov, Artur*
UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level
2018 Ana Julieta Pepino; Javier Segarra-Martí; Artur Nenov; Ivan Rivalta; Roberto Improta; Marco Garavelli
Towards Accurate Simulation of Two-Dimensional Electronic Spectroscopy
2018 Segarra, Nenov, Garavelli, Rivalta, Mukamel Shaul
COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations
2018 GARAVELLI, NENOV, RIVALTA, WEINGART, ALTOE', SEGARRA-MARTI, DOKUKINA IRINA
Relationship between Excited State Lifetime and Isomerization Quantum Yield in Animal Rhodopsins: Beyond the One-Dimensional Landau-Zener Model
2018 El-Tahawy Mohsen M. T., Nenov Artur, Weingart Oliver, Olivucci Massimo, Garavelli Marco
The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone
2018 Zvereva Elena, Segarra-Marti Javier, Marazzi Marco, Brazard Johanna, Nenov Artur, Weingart Oliver, Leonard Jeremie, Garavelli Marco, Rivalta Ivan, Dumont Elise, Assfeld Xavier, Haacke Stefan, Monari Antonio
UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in trans -Azobenzene
2018 Nenov Artur, Borrego-Varillas Rocio, Oriana Aurelio, Ganzer Lucia, Segatta Francesco, Conti Irene, Segarra-Marti Javier, Omachi Junko, Dapor Maurizio, Taioli Simone, Manzoni Cristian, Mukamel Shaul, Cerullo Giulio, Garavelli Marco
Photoinduced formation mechanism of the thymine–thymine (6–4) adduct in DNA; a QM(CASPT2//CASSCF):MM(AMBER) study
2018 Angelo Giussani; Irene Conti; Artur Nenov; Marco Garavelli
Linear absorption spectra of solvated thiouracils resolved at the hybrid RASPT2/MM level
2018 Nenov, Artur; Conti, Irene; Borrego-Varillas, Rocio; Cerullo, Giulio; Garavelli, Marco*
Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates
2018 Segarra-Marti Javier, Jaiswal Vishal K., Pepino Ana Julieta, Giussani Angelo, Nenov Artur, Mukamel Shaul, Garavelli Marco, Rivalta Ivan
| Titolo | Autore(i) | Anno | Periodico | Editore | Tipo | File |
|---|---|---|---|---|---|---|
| Intramolecular photo-induced charge transfer in visual retinal chromophore mimics: electron density-based indices at the TD-DFT and post-HF levels | Demoulin, Baptiste; El-Tahawy, Mohsen M. T.; Nenov, Artur; Garavelli, Marco; Le Bahers, Tangui | 2016-01-01 | THEORETICAL CHEMISTRY ACCOUNTS | - | 1.01 Articolo in rivista | - |
| Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table | Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K.; Chibotaru, Liviu F.; Delcey, Micka...ël G.; De Vico, Luca; Ignacio, Fdez. Galván; Ferré, Nicolas; Frutos, Luis Manuel; Gagliardi, Laura; Garavelli, Marco; Giussani, Angelo; Hoyer, Chad E.; Li Manni, Giovanni; Lischka, Hans; Ma, Dongxia; Malmqvist, Per Åke; Müller, Thomas; Nenov, Artur; Olivucci, Massimo; Pedersen, Thomas Bondo; Peng, Daoling; Plasser, Felix; Pritchard, Ben; Reiher, Markus; Rivalta, Ivan; Schapiro, Igor; Segarra-Martí, Javier; Stenrup, Michael; Truhlar, Donald G.; Ungur, Liviu; Valentini, Alessio; Vancoillie, Steven; Veryazov, Valera; Vysotskiy, Victor P.; Weingart, Oliver; Zapata, Felipe; Lindh, Roland | 2016-01-01 | JOURNAL OF COMPUTATIONAL CHEMISTRY | - | 1.01 Articolo in rivista | JCC_Molcas_post-print.pdf |
| Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides | Pepino, Ana Julieta; Segarra-Martí, Javier; Nenov, Artur; Improta, Roberto; Garavelli, Marco | 2017-01-01 | THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS | - | 1.01 Articolo in rivista | JPCL_final.pdf |
| Tracking azobenzene photoisomerization with sub-20-fs UV pulses | Borrego-Varillas, Rocio ;Nenov, Artur ; Oriana, Aurelio; Ganzer, Lucia ; Omachi Junko;Conti, Iren...e ;Segarra-Marti, Javier ;Manzoni, Cristian ;Garavelli, Marco ;Cerullo, Giulio | 2017-01-01 | - | Optical Society of America, 2017 | 4.01 Contributo in Atti di convegno | - |
| Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy | Martãnez-fernã¡ndez, L.; Pepino, A. J.; Segarra-martã, J.; Jovaiå¡aitei, J.; Vaya, I.; Nenov, A...rtur; Markovitsi, D.; Gustavsson, T.; Banyasz, A.; Garavelli, Marco; Improta, Roberto | 2017-01-01 | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | - | 1.01 Articolo in rivista | cyt-jacs-def.pdf |
| On the Simulation of Two-dimensional Electronic Spectroscopy of Indole-containing Peptides | Giussani, Angelo; Marcheselli, Jacopo; Mukamel, Shaul; Garavelli, Marco; Nenov, Artur | 2017-01-01 | PHOTOCHEMISTRY AND PHOTOBIOLOGY | - | 1.01 Articolo in rivista | - |
| Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6â4 ThymineâThymine Photodimerization in a DNA Duplex | Conti, Irene; Martãnez-fernã¡ndez, Lara; Esposito, Luciana; Hofinger, Siegfried; Nenov, Artur; G...aravelli, Marco; Improta, Roberto | 2017-01-01 | CHEMISTRY-A EUROPEAN JOURNAL | - | 1.01 Articolo in rivista | - |
| The highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulations | Javier Segarra-Martí; Ana J. Pepino; Artur Nenov; Shaul Mukamel; Marco Garavelli; Ivan Rivalta | 2018-01-01 | THEORETICAL CHEMISTRY ACCOUNTS | - | 1.01 Articolo in rivista | - |
| Theoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of Protocols | Gholami Samira, Nenov Artur, Rivalta Ivan, Bocola Marco, Bordbar A. Khalegh, Schwaneberg Ulrich, ...Davari Mehdi D., Garavelli Marco | 2018-01-01 | JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL | - | 1.01 Articolo in rivista | - |
| Observation of the Sub-100 Femtosecond Population of a Dark State in a Thiobase Mediating Intersystem Crossing | Borrego-Varillas, Rocío; Teles-Ferreira, Danielle C.; Nenov, Artur; Conti, Irene; Ganzer, Lucia; ...Manzoni, Cristian; Garavelli, Marco*; Maria De Paula, Ana; Cerullo, Giulio | 2018-01-01 | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | - | 1.01 Articolo in rivista | Nenov_et_al_2018_JACS.pdf; JACS_Thiobases_20180613_AN_IC_GC_RBV.pdf; Borrego_et_al_ThioU_JACS_SI.pdf; Borrego_JACS.pdf |
| Impacts of hydroxylation on the photophysics of chalcones: Insights into the relation between the chemical composition and the electronic structure | Kalchevski, Dobromir A.; Petrov, Vesselin; Tadjer, Alia; Nenov, Artur* | 2018-01-01 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - | 1.01 Articolo in rivista | - |
| UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level | Ana Julieta Pepino; Javier Segarra-Martí; Artur Nenov; Ivan Rivalta; Roberto Improta; Marco Garav...elli | 2018-01-01 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - | 1.01 Articolo in rivista | - |
| Towards Accurate Simulation of Two-Dimensional Electronic Spectroscopy | Segarra, Nenov, Garavelli, Rivalta, Mukamel Shaul | 2018-01-01 | TOPICS IN CURRENT CHEMISTRY | - | 1.01 Articolo in rivista | - |
| COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations | GARAVELLI, NENOV, RIVALTA, WEINGART, ALTOE', SEGARRA-MARTI, DOKUKINA IRINA | 2018-01-01 | JOURNAL OF MOLECULAR MODELING | - | 1.01 Articolo in rivista | - |
| Relationship between Excited State Lifetime and Isomerization Quantum Yield in Animal Rhodopsins: Beyond the One-Dimensional Landau-Zener Model | El-Tahawy Mohsen M. T., Nenov Artur, Weingart Oliver, Olivucci Massimo, Garavelli Marco | 2018-01-01 | THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS | - | 1.01 Articolo in rivista | 646466_postprint cop.pdf; 646466_SI-1.pdf |
| The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone | Zvereva Elena, Segarra-Marti Javier, Marazzi Marco, Brazard Johanna, Nenov Artur, Weingart Oliver..., Leonard Jeremie, Garavelli Marco, Rivalta Ivan, Dumont Elise, Assfeld Xavier, Haacke Stefan, Monari Antonio | 2018-01-01 | PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES | - | 1.01 Articolo in rivista | - |
| UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in trans -Azobenzene | Nenov Artur, Borrego-Varillas Rocio, Oriana Aurelio, Ganzer Lucia, Segatta Francesco, Conti Irene..., Segarra-Marti Javier, Omachi Junko, Dapor Maurizio, Taioli Simone, Manzoni Cristian, Mukamel Shaul, Cerullo Giulio, Garavelli Marco | 2018-01-01 | THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS | - | 1.01 Articolo in rivista | JCPL_azobenzenes_revision_final.pdf |
| Photoinduced formation mechanism of the thymine–thymine (6–4) adduct in DNA; a QM(CASPT2//CASSCF):MM(AMBER) study | Angelo Giussani; Irene Conti; Artur Nenov; Marco Garavelli | 2018-01-01 | FARADAY DISCUSSIONS | - | 1.01 Articolo in rivista | - |
| Linear absorption spectra of solvated thiouracils resolved at the hybrid RASPT2/MM level | Nenov, Artur; Conti, Irene; Borrego-Varillas, Rocio; Cerullo, Giulio; Garavelli, Marco* | 2018-01-01 | CHEMICAL PHYSICS | - | 1.01 Articolo in rivista | Nenov_et_al_2018_ChemPhys.pdf; ChemPhys_Thiouracil.pdf; ChemPhys_Thiouracil_SI.pdf; 661463_postprint.pdf; 661463_Linear absorption_SI.pdf |
| Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates | Segarra-Marti Javier, Jaiswal Vishal K., Pepino Ana Julieta, Giussani Angelo, Nenov Artur, Mukame...l Shaul, Garavelli Marco, Rivalta Ivan | 2018-01-01 | FARADAY DISCUSSIONS | - | 1.01 Articolo in rivista | - |
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