NENOV, ARTUR
NENOV, ARTUR
DIPARTIMENTO DI CHIMICA INDUSTRIALE "TOSO MONTANARI"
Docenti di ruolo di IIa fascia
Catching ultrafast photo-processes in the act: the virtual time-resolved spectrometer
2024 Conti, Irene; Mohamadzade, Abed; Nenov, Artur; Jaiswal, VISHAL KUMAR; Garavelli, Marco; Ullrich, Susan
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
Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state
2024 Jaiswal, Vishal Kumar; Aranda Ruiz, Daniel; Petropoulos, Vasilis; Kabaciński, Piotr; Montorsi, Francesco; Uboldi, Lorenzo; Ugolini, Simone; Mukamel, Shaul; Cerullo, Giulio; Garavelli, Marco; Santoro, Fabrizio; Nenov, Artur
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
Double Thionated Pyrimidine Nucleobases: Molecular Tools with Tunable Photoproperties
2023 Mohamadzade, Abed; Nenov, Artur; Garavelli, Marco; Conti, Irene; Ullrich, Susanne
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
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.
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.
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.
Coherent vibrational modes promote the ultrafast internal conversion and intersystem crossing in thiobases
2022 Teles-Ferreira D.C.; van Stokkum I.H.; Conti I.; Ganzer L.; Manzoni C.; Garavelli M.; Cerullo G.; Nenov A.; Borrego-Varillas R.; de Paula A.M.
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.
Environment-Driven Coherent Population Transfer Governs the Ultrafast Photophysics of Tryptophan
2022 Jaiswal, V. K.; Kabacinski, P.; Nogueira De Faria, B. E.; Gentile, M.; De Paula, A. M.; Borrego-Varillas, R.; Nenov, A.; Conti, I.; Cerullo, G.; 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
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.
Time-Resolved Optical Pump-Resonant X-ray Probe Spectroscopy of 4-Thiouracil: A Simulation Study
2022 Nam, Y.; Montorsi, F.; Keefer, D.; Cavaletto, S. M.; Lee, J. Y.; 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.
| Titolo | Autore(i) | Anno | Periodico | Editore | Tipo | File |
|---|---|---|---|---|---|---|
| Catching ultrafast photo-processes in the act: the virtual time-resolved spectrometer | Conti, Irene; Mohamadzade, Abed; Nenov, Artur; Jaiswal, VISHAL KUMAR; Garavelli, Marco; Ullrich, ...Susan | 2024-01-01 | - | - | 4.01 Contributo in Atti di convegno | - |
| 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 |
| Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state | Jaiswal, Vishal Kumar; Aranda Ruiz, Daniel; Petropoulos, Vasilis; Kabaciński, Piotr; Montorsi, Fr...ancesco; Uboldi, Lorenzo; Ugolini, Simone; Mukamel, Shaul; Cerullo, Giulio; Garavelli, Marco; Santoro, Fabrizio; Nenov, Artur | 2024-01-01 | NATURE COMMUNICATIONS | - | 1.01 Articolo in rivista | Nenov_VoR.pdf; 41467_2024_48871_MOESM1_ESM.pdf; 41467_2024_48871_MOESM3_ESM (3).xlsx |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| Coherent vibrational modes promote the ultrafast internal conversion and intersystem crossing in thiobases | Teles-Ferreira D.C.; van Stokkum I.H.; Conti I.; Ganzer L.; Manzoni C.; Garavelli M.; Cerullo G.;... Nenov A.; Borrego-Varillas R.; de Paula A.M. | 2022-01-01 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - | 1.01 Articolo in rivista | Draft-Chemical Science_20220425-FinalVersion-clean.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 |
| Environment-Driven Coherent Population Transfer Governs the Ultrafast Photophysics of Tryptophan | Jaiswal, V. K.; Kabacinski, P.; Nogueira De Faria, B. E.; Gentile, M.; De Paula, A. M.; Borrego-V...arillas, R.; Nenov, A.; Conti, I.; Cerullo, G.; Garavelli, M. | 2022-01-01 | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | - | 1.01 Articolo in rivista | jacs.2c04565.pdf; ja2c04565_si_001.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 |
| Time-Resolved Optical Pump-Resonant X-ray Probe Spectroscopy of 4-Thiouracil: A Simulation Study | Nam, Y.; Montorsi, F.; Keefer, D.; Cavaletto, S. M.; Lee, J. Y.; Nenov, A.; Garavelli, M.; Mukame...l, S. | 2022-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | 4TU_Resonant_signal-1.pdf; ct2c00064_si_001.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 |