ALEOTTI, FLAVIA
ALEOTTI, FLAVIA
DIPARTIMENTO DI CHIMICA INDUSTRIALE "TOSO MONTANARI"
Assegnisti
Is DFT enough? Towards Accurate High-Throughput Computational Screening of Azobenzenes for Molecular Solar Thermal Applications
In corso di stampa Aleotti, Flavia; Soprani, Lorenzo; Rodríguez-Almeida, Lucas F.; Calcagno, Francesco; Loprete, Fabio; Rivalta, Ivan; Orlandi, Silvia; Canè, Elisabetta; Garavelli, Marco; Conti, Irene; Muccioli, Luca
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.
A Pyridyl-1,2-azaborine Ligand for Phosphorescent Neutral Iridium(III) Complexes
2023 Baschieri, Andrea; Aleotti, Flavia; Matteucci, Elia; Sambri, Letizia; Mancinelli, Michele; Mazzanti, Andrea; Leoni, Enrico; Armaroli, Nicola; Monti, Filippo
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.
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.
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.
Coupled Electronic and Nuclear Motions during Azobenzene Photoisomerization Monitored by Ultrafast Electron Diffraction
2022 Rouxel J.R.; Keefer D.; Aleotti F.; Nenov A.; Garavelli M.; Mukamel S.
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
Parameterization of a linear vibronic coupling model with multiconfigurational electronic structure methods to study the quantum dynamics of photoexcited pyrene
2021 Aleotti F.; Aranda D.; Yaghoubi Jouybari M.; Garavelli M.; Nenov A.; Santoro F.
Photoisomerization transition state manipulation by entangled two-photon absorption
2021 Gu B.; Keefer D.; Aleotti F.; Nenov A.; Garavelli M.; Mukamel S.
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.
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.
Spectral Tuning and Photoisomerization Efficiency in Push-Pull Azobenzenes: Designing Principles
2020 Aleotti F.; Nenov A.; Salvigni L.; Bonfanti M.; El-Tahawy M.M.; Giunchi A.; Gentile M.; Spallacci C.; Ventimiglia A.; Cirillo G.; Montali L.; Scurti S.; Garavelli M.; Conti I.
Multidimensional Potential Energy Surfaces Resolved at the RASPT2 Level for Accurate Photoinduced Isomerization Dynamics of Azobenzene
2019 Aleotti F.; Soprani L.; Nenov A.; Berardi R.; Arcioni A.; Zannoni C.; Garavelli M.
| Titolo | Autore(i) | Anno | Periodico | Editore | Tipo | File |
|---|---|---|---|---|---|---|
| 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 | 9999-01-01 | MOLECULAR SYSTEMS DESIGN & ENGINEERING | - | 1.01 Articolo in rivista | D4ME00183D.pdf; SI_AZO_MOST.pdf |
| 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 |
| A Pyridyl-1,2-azaborine Ligand for Phosphorescent Neutral Iridium(III) Complexes | Baschieri, Andrea; Aleotti, Flavia; Matteucci, Elia; Sambri, Letizia; Mancinelli, Michele; Mazzan...ti, Andrea; Leoni, Enrico; Armaroli, Nicola; Monti, Filippo | 2023-01-01 | INORGANIC CHEMISTRY | - | 1.01 Articolo in rivista | acs.inorgchem.2c04449-2.pdf; ic2c04449_si_001.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 |
| 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 |
| 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 |
| Coupled Electronic and Nuclear Motions during Azobenzene Photoisomerization Monitored by Ultrafast Electron Diffraction | Rouxel J.R.; Keefer D.; Aleotti F.; Nenov A.; Garavelli M.; Mukamel S. | 2022-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | JCTC_UED_0301.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.; 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 |
| Parameterization of a linear vibronic coupling model with multiconfigurational electronic structure methods to study the quantum dynamics of photoexcited pyrene | Aleotti F.; Aranda D.; Yaghoubi Jouybari M.; Garavelli M.; Nenov A.; Santoro F. | 2021-01-01 | THE JOURNAL OF CHEMICAL PHYSICS | - | 1.01 Articolo in rivista | Garavelli M.pdf |
| Photoisomerization transition state manipulation by entangled two-photon absorption | Gu B.; Keefer D.; Aleotti F.; Nenov A.; 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 | - |
| 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 |
| 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 | - |
| Spectral Tuning and Photoisomerization Efficiency in Push-Pull Azobenzenes: Designing Principles | Aleotti F.; Nenov A.; Salvigni L.; Bonfanti M.; El-Tahawy M.M.; Giunchi A.; Gentile M.; Spallacci... C.; Ventimiglia A.; Cirillo G.; Montali L.; Scurti S.; Garavelli M.; Conti I. | 2020-01-01 | JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY | - | 1.01 Articolo in rivista | Garavelli_acs.jpca.0c08672.pdf |
| Multidimensional Potential Energy Surfaces Resolved at the RASPT2 Level for Accurate Photoinduced Isomerization Dynamics of Azobenzene | Aleotti F.; Soprani L.; Nenov A.; Berardi R.; Arcioni A.; Zannoni C.; Garavelli M. | 2019-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | JCTC_AB_revision.pdf; JCTC_SI.pdf; JCTC_AB_revision_cop.pdf |