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NENOV, ARTUR

NENOV, ARTUR  

DIPARTIMENTO DI CHIMICA INDUSTRIALE "TOSO MONTANARI"  

Docenti di ruolo di IIa fascia  

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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