SEGATTA, FRANCESCO
SEGATTA, FRANCESCO
DIPARTIMENTO DI CHIMICA INDUSTRIALE "TOSO MONTANARI"
Ricercatori a tempo determinato
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.
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 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.
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.
Soft X-ray Spectroscopy Simulations with Multiconfigurational Wave Function Theory: Spectrum Completeness, Sub-eV Accuracy, and Quantitative Reproduction of Line Shapes
2022 Montorsi, Francesco; Segatta, Francesco; Nenov, Artur; Mukamel, Shaul; Garavelli, Marco
Soft X-ray Spectroscopy Simulations with Multiconfigurational Wave Function Theory: Spectrum Completeness, Sub-eV Accuracy, and Quantitative Reproduction of Line Shapes
2022 Montorsi F.; Segatta F.; Nenov A.; Mukamel S.; Garavelli M.
Conical Intersection Passages of Molecules Probed by X-ray Diffraction and Stimulated Raman Spectroscopy
2021 Nam Y.; Keefer D.; Nenov A.; Conti I.; Aleotti F.; Segatta F.; Lee J.Y.; Garavelli M.; Mukamel S.
Diffractive Imaging of Conical Intersections Amplified by Resonant Infrared Fields
2021 Keefer D.; Rouxel J.R.; Aleotti F.; Segatta F.; Garavelli M.; Mukamel S.
Imaging conical intersection dynamics during azobenzene photoisomerization by ultrafast X-ray diffraction
2021 Keefer, Daniel; Aleotti, Flavia; Rouxel, Jérémy R; Segatta, Francesco; Gu, Bing; Nenov, Artur; Garavelli, Marco; Mukamel, Shaul
In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye
2021 Segatta F.; Russo M.; Nascimento D.R.; Presti D.; Rigodanza F.; Nenov A.; Bonvicini A.; Arcioni A.; Mukamel S.; Maiuri M.; Muccioli L.; Govind N.; Cerullo G.; Garavelli M.
iSPECTRON: A simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software
2021 Segatta F.; Nenov A.; Nascimento D.R.; Govind N.; Mukamel S.; Garavelli M.
Manipulating Core Excitations in Molecules by X-Ray Cavities
2021 Gu B.; Nenov A.; Segatta F.; Garavelli M.; Mukamel S.
Modeling Nonperturbative Field-Driven Vibronic Dynamics: Selective State Preparation and Nonlinear Spectroscopy
2021 Justin Provazza, Francesco Segatta, David F. Coker
Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides
2021 Segatta F.; Rogers D.M.; Dyer N.T.; Guest E.E.; Li Z.; Do H.; Nenov A.; Garavelli M.; Hirst J.D.
Unveiling the spatial distribution of molecular coherences at conical intersections by covariance X-ray diffraction signals
2021 Cavaletto S.M.; Keefer D.; Rouxel J.R.; Aleotti F.; Segatta F.; Garavelli M.; Mukamel S.
Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections
2020 Segatta F.; Nenov A.; Orlandi S.; Arcioni A.; Mukamel S.; Garavelli M.
Modeling multidimensional spectral lineshapes from first principles: Application to water-solvated adenine
2020 Segarra-Marti J.; Segatta F.; Mackenzie T.A.; Nenov A.; Rivalta I.; Bearpark M.J.; Garavelli M.
Modern quantum chemistry with [open]molcas
2020 Aquilante F.; Autschbach J.; Baiardi A.; Battaglia S.; Borin V.A.; Chibotaru L.F.; Conti I.; De Vico L.; Delcey M.; Galvan I.F.; Ferre N.; Freitag L.; Garavelli M.; Gong X.; Knecht S.; Larsson E.D.; Lindh R.; Lundberg M.; Malmqvist P.A.; Nenov A.; Norell J.; Odelius M.; Olivucci M.; Pedersen T.B.; Pedraza-Gonzalez L.; Phung Q.M.; Pierloot K.; Reiher M.; Schapiro I.; Segarra-Marti J.; Segatta F.; Seijo L.; Sen S.; Sergentu D.-C.; Stein C.J.; Ungur L.; Vacher M.; Valentini A.; Veryazov V.
Monitoring ultrafast photoisomerization of azobenzene by time-resolved x-ray diffraction
2020 Keefer D.; Aleotti F.; Rouxel J.; Segatta F.; Gu B.; Nenov A.; Garavelli M.; Mukamel S.
Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems
2019 Segatta F.; Cupellini L.; Garavelli M.; Mennucci B.
| Titolo | Autore(i) | Anno | Periodico | Editore | Tipo | File |
|---|---|---|---|---|---|---|
| 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 |
| 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 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 |
| 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 |
| Soft X-ray Spectroscopy Simulations with Multiconfigurational Wave Function Theory: Spectrum Completeness, Sub-eV Accuracy, and Quantitative Reproduction of Line Shapes | Montorsi, Francesco; Segatta, Francesco; Nenov, Artur; Mukamel, Shaul; Garavelli, Marco | 2022-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | - |
| Soft X-ray Spectroscopy Simulations with Multiconfigurational Wave Function Theory: Spectrum Completeness, Sub-eV Accuracy, and Quantitative Reproduction of Line Shapes | Montorsi F.; Segatta F.; Nenov A.; Mukamel S.; Garavelli M. | 2022-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | Segatta_22_JCTC_NEXAFS_with_RASPT2.pdf; Segatta_22_JCTC_NEXAFS_with_RASPT2_SI.pdf |
| Conical Intersection Passages of Molecules Probed by X-ray Diffraction and Stimulated Raman Spectroscopy | Nam Y.; Keefer D.; Nenov A.; Conti I.; Aleotti F.; Segatta F.; Lee J.Y.; Garavelli M.; Mukamel S. | 2021-01-01 | THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS | - | 1.01 Articolo in rivista | JPCL_MainText.pdf; JPCL_SuppInfo.pdf |
| Diffractive Imaging of Conical Intersections Amplified by Resonant Infrared Fields | Keefer D.; Rouxel J.R.; Aleotti F.; Segatta F.; Garavelli M.; Mukamel S. | 2021-01-01 | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | - | 1.01 Articolo in rivista | azob_oct_rev1.pdf |
| Imaging conical intersection dynamics during azobenzene photoisomerization by ultrafast X-ray diffraction | Keefer, Daniel; Aleotti, Flavia; Rouxel, Jérémy R; Segatta, Francesco; Gu, Bing; Nenov, Artur; Ga...ravelli, Marco; Mukamel, Shaul | 2021-01-01 | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | - | 1.01 Articolo in rivista | Mukamel_21_PNAS_Azobenzene_X-ray_diffraction.pdf |
| In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye | Segatta F.; Russo M.; Nascimento D.R.; Presti D.; Rigodanza F.; Nenov A.; Bonvicini A.; Arcioni A....; Mukamel S.; Maiuri M.; Muccioli L.; Govind N.; Cerullo G.; Garavelli M. | 2021-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | 92_PBI.pdf; si_92_PBI.pdf |
| iSPECTRON: A simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software | Segatta F.; Nenov A.; Nascimento D.R.; Govind N.; Mukamel S.; Garavelli M. | 2021-01-01 | JOURNAL OF COMPUTATIONAL CHEMISTRY | - | 1.01 Articolo in rivista | iSPECTRON.pdf |
| Manipulating Core Excitations in Molecules by X-Ray Cavities | Gu B.; Nenov A.; Segatta F.; Garavelli M.; Mukamel S. | 2021-01-01 | PHYSICAL REVIEW LETTERS | - | 1.01 Articolo in rivista | PRLett_accepted_Garavelli.pdf |
| Modeling Nonperturbative Field-Driven Vibronic Dynamics: Selective State Preparation and Nonlinear Spectroscopy | Justin Provazza, Francesco Segatta, David F. Coker | 2021-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | PLDM_FIELD_DRIVEN_0.pdf |
| Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides | Segatta F.; Rogers D.M.; Dyer N.T.; Guest E.E.; Li Z.; Do H.; Nenov A.; Garavelli M.; Hirst J.D. | 2021-01-01 | MOLECULES | - | 1.01 Articolo in rivista | molecules-26-00396.pdf |
| Unveiling the spatial distribution of molecular coherences at conical intersections by covariance X-ray diffraction signals | Cavaletto S.M.; Keefer D.; Rouxel J.R.; Aleotti F.; Segatta F.; Garavelli M.; Mukamel S. | 2021-01-01 | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | - | 1.01 Articolo in rivista | Time_Freq_Diffraction5.pdf |
| Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections | Segatta F.; Nenov A.; Orlandi S.; Arcioni A.; Mukamel S.; Garavelli M. | 2020-01-01 | FARADAY DISCUSSIONS | - | 1.01 Articolo in rivista | Manuscript_Garavellipdf.pdf |
| Modeling multidimensional spectral lineshapes from first principles: Application to water-solvated adenine | Segarra-Marti J.; Segatta F.; Mackenzie T.A.; Nenov A.; Rivalta I.; Bearpark M.J.; Garavelli M. | 2020-01-01 | FARADAY DISCUSSIONS | - | 1.01 Articolo in rivista | Faraday_v2.pdf |
| Modern quantum chemistry with [open]molcas | Aquilante F.; Autschbach J.; Baiardi A.; Battaglia S.; Borin V.A.; Chibotaru L.F.; Conti I.; De V...ico L.; Delcey M.; Galvan I.F.; Ferre N.; Freitag L.; Garavelli M.; Gong X.; Knecht S.; Larsson E.D.; Lindh R.; Lundberg M.; Malmqvist P.A.; Nenov A.; Norell J.; Odelius M.; Olivucci M.; Pedersen T.B.; Pedraza-Gonzalez L.; Phung Q.M.; Pierloot K.; Reiher M.; Schapiro I.; Segarra-Marti J.; Segatta F.; Seijo L.; Sen S.; Sergentu D.-C.; Stein C.J.; Ungur L.; Vacher M.; Valentini A.; Veryazov V. | 2020-01-01 | THE JOURNAL OF CHEMICAL PHYSICS | - | 1.01 Articolo in rivista | Quantum_chemistry_Garavelli_compressed.pdf |
| Monitoring ultrafast photoisomerization of azobenzene by time-resolved x-ray diffraction | Keefer D.; Aleotti F.; Rouxel J.; Segatta F.; Gu B.; Nenov A.; Garavelli M.; Mukamel S. | 2020-01-01 | - | - | 4.01 Contributo in Atti di convegno | - |
| Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems | Segatta F.; Cupellini L.; Garavelli M.; Mennucci B. | 2019-01-01 | CHEMICAL REVIEWS | - | 1.01 Articolo in rivista | FocRev_Multi.pdf |