GARAVELLI, MARCO
GARAVELLI, MARCO
CHIMIND - DIPARTIMENTO DI CHIMICA INDUSTRIALE "TOSO MONTANARI"
Docenti di ruolo di Ia fascia
Effect of A-DNA and B-DNA Conformation on the Interplay between Local Excitations and Charge-Transfer States in the Ultrafast Decay of Guanine-Cytosine Stacked Dimers: A Quantum Dynamical Investigation
2025 Aarabi, M.; Yaghoubi Jouybari, M.; Xu, Q.; Garavelli, M.; Santoro, F.; Improta, R.
Is DFT enough? Towards Accurate High-Throughput Computational Screening of Azobenzenes for Molecular Solar Thermal Applications
2025 Aleotti, Flavia; Soprani, Lorenzo; Rodríguez-Almeida, Lucas F.; Calcagno, Francesco; Loprete, Fabio; Rivalta, Ivan; Orlandi, Silvia; Canè, Elisabetta; Garavelli, Marco; Conti, Irene; Muccioli, Luca
Photochemical Pathways and Light-Enhanced Radical Scavenging Activity of 1,8-Dihydroxynaphthalene Allomelanin
2025 Petropoulos, Vasilis; Mordini, Dario; Montorsi, Francesco; Akturk, Mert; Menichetti, Arianna; Olivati, Andrea; Petrozza, Annamaria; Morandi, Vittorio; Maiuri, Margherita; Gianneschi, Nathan C.; Garavelli, Marco; Valgimigli, Luca; Cerullo, Giulio; Montalti, Marco
Author correction: Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state
2024 Jaiswal, V. K.; Aranda Ruiz, D.; Petropoulos, V.; Kabacinski, P.; Montorsi, F.; Uboldi, L.; Ugolini, S.; Mukamel, S.; Cerullo, G.; Garavelli, M.; Santoro, F.; Nenov, A.
Catching ultrafast photo-processes in the act: the virtual time-resolved spectrometer
2024 Conti, Irene; Mohamadzade, Abed; Nenov, Artur; Jaiswal, VISHAL KUMAR; Garavelli, Marco; Ullrich, Susan
Combined computational-experimental study of Ru(0)-catalyzed Guerbet reaction
2024 Calcagno, Francesco; Cesari, Cristiana; Gagliardi, Anna; Messori, Alessandro; Piazzi, Andrea; Tamassia, Filippo; Garavelli, Marco; Himo, Fahmi; Mazzoni, Rita; Rivalta, Ivan
Hybrid QM/MM Approach for the Calculation of Excited States in Complex Environments
2024 Avagliano, Davide; Conti, Irene; El-Tahawy, Mohsen M. T.; Jaiswal, Vishal K.; Nenov, Artur; Garavelli, Marco
Modeling pH-Dependent Biomolecular Photochemistry
2024 Pieri, E.; Weingart, O.; Huix-Rotllant, M.; Ledentu, V.; Garavelli, M.; Ferré, N.
Modeling solvent effects and convergence of 31P‐NMR shielding calculations with COBRAMM
2024 Calcagno, Francesco; Maryasin, Boris; Garavelli, Marco; Avagliano, Davide; Rivalta, Ivan
Reconciling TD‐DFT and CASPT2 electronic structure methods for describing the photophysics of DNA
2024 Jaiswal, Vishal Kumar; Taddei, Mario; Nascimento, Daniel R.; Garavelli, Marco; Conti, Irene; Nenov, Artur
Retinal photoisomerization versus counterion protonation in light and dark-adapted bacteriorhodopsin and its primary photoproduct
2024 Malakar, P.; Gholami, S.; Aarabi, M.; Rivalta, I.; Sheves, M.; Garavelli, M.; Ruhman, S.
Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state
2024 Jaiswal, Vishal Kumar; Aranda Ruiz, Daniel; Petropoulos, Vasilis; Kabaciński, Piotr; Montorsi, Francesco; Uboldi, Lorenzo; Ugolini, Simone; Mukamel, Shaul; Cerullo, Giulio; Garavelli, Marco; Santoro, Fabrizio; Nenov, Artur
Ultrafast photochemistry and electron-diffraction spectra in n → (3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level
2024 Jaiswal, V. K.; Montorsi, F.; Aleotti, F.; Segatta, F.; Keefer, Daniel; Mukamel, Shaul; Nenov, A.; Conti, I.; Garavelli, M.
WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation
2024 Loreti, Alessandro; Freixas, Victor Manuel; Avagliano, Davide; Segatta, Francesco; Song, Huajing; Tretiak, Sergei; Mukamel, Shaul; Garavelli, Marco; Govind, Niranjan; Nenov, Artur
Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size
2023 Cuellar-Zuquin, J.; Pepino, A. J.; Fde, z. Galvan I.; Rivalta, I.; Aquilante, F.; Garavelli, M.; Lindh, R.; Segarra-Marti, J.
Double Thionated Pyrimidine Nucleobases: Molecular Tools with Tunable Photoproperties
2023 Mohamadzade, Abed; Nenov, Artur; Garavelli, Marco; Conti, Irene; Ullrich, Susanne
Electrochemically Generated Luminescence of Luminol and Luciferin in Ionic Liquids
2023 Belotti M.; El-Tahawy M.M.T.; Darwish N.; Garavelli M.; Ciampi S.
Electron and ion spectroscopy of Azobenzene in the valence and core shells
2023 Carlini, Laura; Montorsi, Francesco; Wu, Yingxuan; Bolognesi, Paola; Borrego-Varillas, Rocio; Casavola, Anna Rita; Castrovilli, Mattea Carmen; Chiarinelli, Jacopo; mocci, daniele; Vismarra, Federico; Lucchini, Matteo; Nisoli, Mauro; Mukamel, Shaul; Garavelli, Marco; Richter, Robert; Nenov, Artur; Avaldi, Lorenzo
Engineering Azobenzene Derivatives to Control the Photoisomerization Process
2023 Aleotti F.; Petropoulos V.; Van Overeem H.; Pettini M.; Mancinelli M.; Pecorari D.; Maiuri M.; Medri R.; Mazzanti A.; Preda F.; Perri A.; Polli D.; Conti I.; Cerullo G.; Garavelli M.
Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy
2023 Taddei M.; Garavelli M.; Amirjalayer S.; Conti I.; Nenov A.
| Titolo | Autore(i) | Anno | Periodico | Editore | Tipo | File |
|---|---|---|---|---|---|---|
| Effect of A-DNA and B-DNA Conformation on the Interplay between Local Excitations and Charge-Transfer States in the Ultrafast Decay of Guanine-Cytosine Stacked Dimers: A Quantum Dynamical Investigation | Aarabi, M.; Yaghoubi Jouybari, M.; Xu, Q.; Garavelli, M.; Santoro, F.; Improta, R. | 2025-01-01 | JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY | - | 1.01 Articolo in rivista | - |
| Is DFT enough? Towards Accurate High-Throughput Computational Screening of Azobenzenes for Molecular Solar Thermal Applications | Aleotti, Flavia; Soprani, Lorenzo; Rodríguez-Almeida, Lucas F.; Calcagno, Francesco; Loprete, Fab...io; Rivalta, Ivan; Orlandi, Silvia; Canè, Elisabetta; Garavelli, Marco; Conti, Irene; Muccioli, Luca | 2025-01-01 | MOLECULAR SYSTEMS DESIGN & ENGINEERING | - | 1.01 Articolo in rivista | SI_AZO_MOST.pdf; d4me00183d.pdf |
| Photochemical Pathways and Light-Enhanced Radical Scavenging Activity of 1,8-Dihydroxynaphthalene Allomelanin | Petropoulos, Vasilis; Mordini, Dario; Montorsi, Francesco; Akturk, Mert; Menichetti, Arianna; Oli...vati, Andrea; Petrozza, Annamaria; Morandi, Vittorio; Maiuri, Margherita; Gianneschi, Nathan C.; Garavelli, Marco; Valgimigli, Luca; Cerullo, Giulio; Montalti, Marco | 2025-01-01 | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | - | 1.01 Articolo in rivista | - |
| Author correction: Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state | Jaiswal, V. K.; Aranda Ruiz, D.; Petropoulos, V.; Kabacinski, P.; Montorsi, F.; Uboldi, L.; Ugoli...ni, S.; Mukamel, S.; Cerullo, G.; Garavelli, M.; Santoro, F.; Nenov, A. | 2024-01-01 | NATURE COMMUNICATIONS | - | 1.01 Articolo in rivista | s41467-024-52280-y.pdf |
| Catching ultrafast photo-processes in the act: the virtual time-resolved spectrometer | Conti, Irene; Mohamadzade, Abed; Nenov, Artur; Jaiswal, VISHAL KUMAR; Garavelli, Marco; Ullrich, ...Susan | 2024-01-01 | - | - | 4.01 Contributo in Atti di convegno | - |
| Combined computational-experimental study of Ru(0)-catalyzed Guerbet reaction | Calcagno, Francesco; Cesari, Cristiana; Gagliardi, Anna; Messori, Alessandro; Piazzi, Andrea; Tam...assia, Filippo; Garavelli, Marco; Himo, Fahmi; Mazzoni, Rita; Rivalta, Ivan | 2024-01-01 | CELL REPORTS PHYSICAL SCIENCE | - | 1.01 Articolo in rivista | PIIS2666386424006052.pdf; mmc1 (1).pdf; mmc2 (1).pdf |
| Hybrid QM/MM Approach for the Calculation of Excited States in Complex Environments | Avagliano, Davide; Conti, Irene; El-Tahawy, Mohsen M. T.; Jaiswal, Vishal K.; Nenov, Artur; Garav...elli, Marco | 2024-01-01 | - | Elsevier | 2.01 Capitolo / saggio in libro | - |
| Modeling pH-Dependent Biomolecular Photochemistry | Pieri, E.; Weingart, O.; Huix-Rotllant, M.; Ledentu, V.; Garavelli, M.; Ferré, N. | 2024-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | pieri-et-al-2024-modeling-ph-dependent-biomolecular-photochemistry-2.pdf; ct3c00980_si_001.pdf |
| Modeling solvent effects and convergence of 31P‐NMR shielding calculations with COBRAMM | Calcagno, Francesco; Maryasin, Boris; Garavelli, Marco; Avagliano, Davide; Rivalta, Ivan | 2024-01-01 | JOURNAL OF COMPUTATIONAL CHEMISTRY | - | 1.01 Articolo in rivista | JCC‐NMR_PUBB_compressed.pdf; jcc27338-sup-0001-supinfo.docx |
| Reconciling TD‐DFT and CASPT2 electronic structure methods for describing the photophysics of DNA | Jaiswal, Vishal Kumar; Taddei, Mario; Nascimento, Daniel R.; Garavelli, Marco; Conti, Irene; Neno...v, Artur | 2024-01-01 | PHOTOCHEMISTRY AND PHOTOBIOLOGY | - | 1.01 Articolo in rivista | SupportingInfo.pdf; Accepted_Manuscript.pdf |
| Retinal photoisomerization versus counterion protonation in light and dark-adapted bacteriorhodopsin and its primary photoproduct | Malakar, P.; Gholami, S.; Aarabi, M.; Rivalta, I.; Sheves, M.; Garavelli, M.; Ruhman, S. | 2024-01-01 | NATURE COMMUNICATIONS | - | 1.01 Articolo in rivista | s41467-024-46061-w.pdf; 41467_2024_46061_MOESM1_ESM.pdf |
| Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state | Jaiswal, Vishal Kumar; Aranda Ruiz, Daniel; Petropoulos, Vasilis; Kabaciński, Piotr; Montorsi, Fr...ancesco; Uboldi, Lorenzo; Ugolini, Simone; Mukamel, Shaul; Cerullo, Giulio; Garavelli, Marco; Santoro, Fabrizio; Nenov, Artur | 2024-01-01 | NATURE COMMUNICATIONS | - | 1.01 Articolo in rivista | Nenov_VoR.pdf; 41467_2024_48871_MOESM1_ESM.pdf; 41467_2024_48871_MOESM3_ESM (3).xlsx |
| Ultrafast photochemistry and electron-diffraction spectra in n → (3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level | Jaiswal, V. K.; Montorsi, F.; Aleotti, F.; Segatta, F.; Keefer, Daniel; Mukamel, Shaul; Nenov, A....; Conti, I.; Garavelli, M. | 2024-01-01 | THE JOURNAL OF CHEMICAL PHYSICS | - | 1.01 Articolo in rivista | cyclobutanone.pdf; SI_Revised_MG.pdf |
| WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation | Loreti, Alessandro; Freixas, Victor Manuel; Avagliano, Davide; Segatta, Francesco; Song, Huajing;... Tretiak, Sergei; Mukamel, Shaul; Garavelli, Marco; Govind, Niranjan; Nenov, Artur | 2024-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | Draft_final.pdf; ct4c00310_si_001.pdf |
| Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size | Cuellar-Zuquin, J.; Pepino, A. J.; Fde, z. Galvan I.; Rivalta, I.; Aquilante, F.; Garavelli, M.; ...Lindh, R.; Segarra-Marti, J. | 2023-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | Rivalta_editoriale.pdf; Supporting_info_Rivalta_ct3c00577_si_001_compressed.pdf |
| Double Thionated Pyrimidine Nucleobases: Molecular Tools with Tunable Photoproperties | Mohamadzade, Abed; Nenov, Artur; Garavelli, Marco; Conti, Irene; Ullrich, Susanne | 2023-01-01 | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | - | 1.01 Articolo in rivista | mohamadzade-et-al-2023-double-thionated-pyrimidine-nucleobases-molecular-tools-with-tunable-photoproperties.pdf; ja2c12061_si_001.pdf |
| Electrochemically Generated Luminescence of Luminol and Luciferin in Ionic Liquids | Belotti M.; El-Tahawy M.M.T.; Darwish N.; Garavelli M.; Ciampi S. | 2023-01-01 | CHEMELECTROCHEM | - | 1.01 Articolo in rivista | 202201033.pdf |
| Electron and ion spectroscopy of Azobenzene in the valence and core shells | Carlini, Laura; Montorsi, Francesco; Wu, Yingxuan; Bolognesi, Paola; Borrego-Varillas, Rocio; Cas...avola, Anna Rita; Castrovilli, Mattea Carmen; Chiarinelli, Jacopo; mocci, daniele; Vismarra, Federico; Lucchini, Matteo; Nisoli, Mauro; Mukamel, Shaul; Garavelli, Marco; Richter, Robert; Nenov, Artur; Avaldi, Lorenzo | 2023-01-01 | THE JOURNAL OF CHEMICAL PHYSICS | - | 1.01 Articolo in rivista | Carlini_et_al_draft_clean.pdf |
| Engineering Azobenzene Derivatives to Control the Photoisomerization Process | Aleotti F.; Petropoulos V.; Van Overeem H.; Pettini M.; Mancinelli M.; Pecorari D.; Maiuri M.; Me...dri R.; Mazzanti A.; Preda F.; Perri A.; Polli D.; Conti I.; Cerullo G.; Garavelli M. | 2023-01-01 | JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY | - | 1.01 Articolo in rivista | aleotti-et-al-2023-engineering-azobenzene-derivatives-to-control-the-photoisomerization-process.pdf |
| Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy | Taddei M.; Garavelli M.; Amirjalayer S.; Conti I.; Nenov A. | 2023-01-01 | MOLECULES | - | 1.01 Articolo in rivista | molecules-28-00816.pdf |