GARAVELLI, MARCO
GARAVELLI, MARCO
DIPARTIMENTO DI CHIMICA INDUSTRIALE "TOSO MONTANARI"
Docenti di ruolo di Ia fascia
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
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.
Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size
2023 Cuellar-Zuquin J.; Pepino A.J.; Fdez. 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.
Monitoring vibronic coherences and molecular aromaticity in photoexcited cyclooctatetraene with an X-ray probe: a simulation study
2023 Nam Y.; Song H.; Freixas V.M.; Keefer D.; Fernandez-Alberti S.; Lee J.Y.; Garavelli M.; Tretiak S.; Mukamel S.
Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions
2023 Segatta F.; Ruiz D.A.; Aleotti F.; Yaghoubi M.; Mukamel S.; Garavelli M.; Santoro F.; Nenov A.
Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes
2023 Aarabi M.; Aranda D.; Gholami S.; Meena S.K.; Lerouge F.; Bretonniere Y.; Gurol I.; Baldeck P.; Parola S.; Dumoulin F.; Cerezo J.; Garavelli M.; Santoro F.; Rivalta I.
Separating Convective from Diffusive Mass Transport Mechanisms in Ionic Liquids by Redox Pro-fluorescence Microscopy
2023 Belotti M.; El-Tahawy M.M.T.; Garavelli M.; Coote M.L.; Iyer K.S.; Ciampi S.
Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach
2023 Montorsi F.; Aranda D.; Garavelli M.; Santoro F.; Segatta F.
The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter
2023 Miron G.D.; Semelak J.A.; Grisanti L.; Rodriguez A.; Conti I.; Stella M.; Velusamy J.; Seriani N.; Doslic N.; Rivalta I.; Garavelli M.; Estrin D.A.; Kaminski Schierle G.S.; Gonzalez Lebrero M.C.; Hassanali A.; Morzan U.N.
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
2023 Li Manni G.; Fdez. Galvan I.; Alavi A.; Aleotti F.; Aquilante F.; Autschbach J.; Avagliano D.; Baiardi A.; Bao J.J.; Battaglia S.; Birnoschi L.; Blanco-Gonzalez A.; Bokarev S.I.; Broer R.; Cacciari R.; Calio P.B.; Carlson R.K.; Carvalho Couto R.; Cerdan L.; Chibotaru L.F.; Chilton N.F.; Church J.R.; Conti I.; Coriani S.; Cuellar-Zuquin J.; Daoud R.E.; Dattani N.; Decleva P.; de Graaf C.; Delcey M.G.; De Vico L.; Dobrautz W.; Dong S.S.; Feng R.; Ferre N.; Filatov M.; Gagliardi L.; Garavelli M.; Gonzalez L.; Guan Y.; Guo M.; Hennefarth M.R.; Hermes M.R.; Hoyer C.E.; Huix-Rotllant M.; Jaiswal V.K.; Kaiser A.; Kaliakin D.S.; Khamesian M.; King D.S.; Kochetov V.; Krosnicki M.; Kumaar A.A.; Larsson E.D.; Lehtola S.; Lepetit M.-B.; Lischka H.; Lopez Rios P.; Lundberg M.; Ma D.; Mai S.; Marquetand P.; Merritt I.C.D.; Montorsi F.; Morchen M.; Nenov A.; Nguyen V.H.A.; Nishimoto Y.; Oakley M.S.; Olivucci M.; Oppel M.; Padula D.; Pandharkar R.; Phung Q.M.; Plasser F.; Raggi G.; Rebolini E.; Reiher M.; Rivalta I.; Roca-Sanjuan D.; Romig T.; Safari A.A.; Sanchez-Mansilla A.; Sand A.M.; Schapiro I.; Scott T.R.; Segarra-Marti J.; Segatta F.; Sergentu D.-C.; Sharma P.; Shepard R.; Shu Y.; Staab J.K.; Straatsma T.P.; Sorensen L.K.; Tenorio B.N.C.; Truhlar D.G.; Ungur L.; Vacher M.; Veryazov V.; Voss T.A.; Weser O.; Wu D.; Yang X.; Yarkony D.; Zhou C.; Zobel J.P.; Lindh R.
The protein environment restricts the intramolecular charge transfer character of the luciferine/luciferase complex
2023 Mateo-DelaFuente H.; Avagliano D.; Garavelli M.; Nogueira J.J.
Time-Resolved X-ray Absorption Spectroscopy: An MCTDH Quantum Dynamics Protocol
2023 Segatta F.; Aranda D.; Aleotti F.; Montorsi F.; Mukamel S.; Garavelli M.; Santoro F.; Nenov A.
Ultrafast X-Ray Probes of Elementary Molecular Events
2023 Keefer D.; Cavaletto S.M.; Rouxel J.R.; Garavelli M.; Yong H.; Mukamel S.
Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM
2022 Avagliano D.; Bonfanti M.; Nenov A.; Garavelli M.
| Titolo | Autore(i) | Anno | Periodico | Editore | Tipo | File |
|---|---|---|---|---|---|---|
| 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; Garave...lli, Marco | 2024-01-01 | - | Elsevier | 2.01 Capitolo / saggio in libro | - |
| 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 |
| Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size | Cuellar-Zuquin J.; Pepino A.J.; Fdez. 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 |
| Monitoring vibronic coherences and molecular aromaticity in photoexcited cyclooctatetraene with an X-ray probe: a simulation study | Nam Y.; Song H.; Freixas V.M.; Keefer D.; Fernandez-Alberti S.; Lee J.Y.; Garavelli M.; Tretiak S....; Mukamel S. | 2023-01-01 | CHEMICAL SCIENCE | - | 1.01 Articolo in rivista | d2sc04335a.pdf |
| Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions | Segatta F.; Ruiz D.A.; Aleotti F.; Yaghoubi M.; Mukamel S.; Garavelli M.; Santoro F.; Nenov A. | 2023-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | acs.jctc.2c01059.pdf; ct2c01059_si_001.pdf |
| Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes | Aarabi M.; Aranda D.; Gholami S.; Meena S.K.; Lerouge F.; Bretonniere Y.; Gurol I.; Baldeck P.; P...arola S.; Dumoulin F.; Cerezo J.; Garavelli M.; Santoro F.; Rivalta I. | 2023-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | aarabi-et-al-2023-quantum-classical-protocol-for-efficient-characterization-of-absorption-lineshape-and-fluorescence.pdf; Supporting_info_ct3c00446_si_001.pdf |
| Separating Convective from Diffusive Mass Transport Mechanisms in Ionic Liquids by Redox Pro-fluorescence Microscopy | Belotti M.; El-Tahawy M.M.T.; Garavelli M.; Coote M.L.; Iyer K.S.; Ciampi S. | 2023-01-01 | ANALYTICAL CHEMISTRY | - | 1.01 Articolo in rivista | Garavelli.pdf |
| Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach | Montorsi F.; Aranda D.; Garavelli M.; Santoro F.; Segatta F. | 2023-01-01 | THEORETICAL CHEMISTRY ACCOUNTS | - | 1.01 Articolo in rivista | s00214-023-03035-3.pdf |
| The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter | Miron G.D.; Semelak J.A.; Grisanti L.; Rodriguez A.; Conti I.; Stella M.; Velusamy J.; Seriani N....; Doslic N.; Rivalta I.; Garavelli M.; Estrin D.A.; Kaminski Schierle G.S.; Gonzalez Lebrero M.C.; Hassanali A.; Morzan U.N. | 2023-01-01 | NATURE COMMUNICATIONS | - | 1.01 Articolo in rivista | s41467-023-42874-3.pdf; Supplementary_information_41467_2023_42874_MOESM1_ESM_compressed.pdf |
| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry | Li Manni G.; Fdez. Galvan I.; Alavi A.; Aleotti F.; Aquilante F.; Autschbach J.; Avagliano D.; Ba...iardi A.; Bao J.J.; Battaglia S.; Birnoschi L.; Blanco-Gonzalez A.; Bokarev S.I.; Broer R.; Cacciari R.; Calio P.B.; Carlson R.K.; Carvalho Couto R.; Cerdan L.; Chibotaru L.F.; Chilton N.F.; Church J.R.; Conti I.; Coriani S.; Cuellar-Zuquin J.; Daoud R.E.; Dattani N.; Decleva P.; de Graaf C.; Delcey M.G.; De Vico L.; Dobrautz W.; Dong S.S.; Feng R.; Ferre N.; Filatov M.; Gagliardi L.; Garavelli M.; Gonzalez L.; Guan Y.; Guo M.; Hennefarth M.R.; Hermes M.R.; Hoyer C.E.; Huix-Rotllant M.; Jaiswal V.K.; Kaiser A.; Kaliakin D.S.; Khamesian M.; King D.S.; Kochetov V.; Krosnicki M.; Kumaar A.A.; Larsson E.D.; Lehtola S.; Lepetit M.-B.; Lischka H.; Lopez Rios P.; Lundberg M.; Ma D.; Mai S.; Marquetand P.; Merritt I.C.D.; Montorsi F.; Morchen M.; Nenov A.; Nguyen V.H.A.; Nishimoto Y.; Oakley M.S.; Olivucci M.; Oppel M.; Padula D.; Pandharkar R.; Phung Q.M.; Plasser F.; Raggi G.; Rebolini E.; Reiher M.; Rivalta I.; Roca-Sanjuan D.; Romig T.; Safari A.A.; Sanchez-Mansilla A.; Sand A.M.; Schapiro I.; Scott T.R.; Segarra-Marti J.; Segatta F.; Sergentu D.-C.; Sharma P.; Shepard R.; Shu Y.; Staab J.K.; Straatsma T.P.; Sorensen L.K.; Tenorio B.N.C.; Truhlar D.G.; Ungur L.; Vacher M.; Veryazov V.; Voss T.A.; Weser O.; Wu D.; Yang X.; Yarkony D.; Zhou C.; Zobel J.P.; Lindh R. | 2023-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | SI_compressed.pdf; NENOV_li-manni-et-al-2023-the-openmolcas-web-a-community-driven-approach-to-advancing-computational-chemistry (9).pdf |
| The protein environment restricts the intramolecular charge transfer character of the luciferine/luciferase complex | Mateo-DelaFuente H.; Avagliano D.; Garavelli M.; Nogueira J.J. | 2023-01-01 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - | 1.01 Articolo in rivista | d3cp01387a.pdf |
| Time-Resolved X-ray Absorption Spectroscopy: An MCTDH Quantum Dynamics Protocol | Segatta F.; Aranda D.; Aleotti F.; Montorsi F.; Mukamel S.; Garavelli M.; Santoro F.; Nenov A. | 2023-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | segatta-et-al-2023-time-resolved-x-ray-absorption-spectroscopy-an-mctdh-quantum-dynamics-protocol.pdf |
| Ultrafast X-Ray Probes of Elementary Molecular Events | Keefer D.; Cavaletto S.M.; Rouxel J.R.; Garavelli M.; Yong H.; Mukamel S. | 2023-01-01 | ANNUAL REVIEW OF PHYSICAL CHEMISTRY | - | 1.01 Articolo in rivista | annurev-physchem-062322-051532.pdf |
| Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM | Avagliano D.; Bonfanti M.; Nenov A.; Garavelli M. | 2022-01-01 | JOURNAL OF COMPUTATIONAL CHEMISTRY | - | 1.01 Articolo in rivista | J Comput Chem - 2022 - Avagliano - Automatized protocol and interface to simulate QM MM timeâ resolved transient absorption.pdf |