SEGATTA, FRANCESCO
SEGATTA, FRANCESCO
DIPARTIMENTO DI CHIMICA INDUSTRIALE "TOSO MONTANARI"
Ricercatori a tempo determinato
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
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.; Fde, z. 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, F.; Segatta, F.; Nenov, A.; Mukamel, S.; Garavelli, M.
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
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.
| Titolo | Autore(i) | Anno | Periodico | Editore | Tipo | File |
|---|---|---|---|---|---|---|
| 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 |
| 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.; Fde, z. 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. | 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; NENOV_compressed_li-manni-et-al-2023-the-openmolcas-web-a-community-driven-approach-to-advancing-computational-chemistry (9)_compressed.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, 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 |
| 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 | - |
| 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.; M...ukamel, 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 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. | 2020-01-01 | THE JOURNAL OF CHEMICAL PHYSICS | - | 1.01 Articolo in rivista | Quantum_chemistry_Garavelli_compressed.pdf |