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SEGATTA, FRANCESCO

SEGATTA, FRANCESCO  

CHIMIND - DIPARTIMENTO DI CHIMICA INDUSTRIALE "TOSO MONTANARI"  

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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.... espandi; 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;... espandi 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... espandi, 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
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... espandiukamel, 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... espandiravelli, 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... espandi.; 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,... espandi 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