Kumar, Rhea; Taddei, Mario; Petropoulos, Vasilis; Russo, Mattia; Vernuccio, Federico; Cerullo, Giulio; Polli, Dario; Nenov, Artur; Demitri, Nicola; Prato, Maurizio; Maiuri, Margherita; Dosso, Jacopo, Controlling optoelectronic properties through protonation with π-extended triphenodioxazine diimides, «JOURNAL OF MATERIALS CHEMISTRY. C», 2025, 13, pp. 2681 - 2688 [articolo]
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Avagliano, Davide; Conti, Irene; El-Tahawy, Mohsen M.T.; Jaiswal, Vishal K.; Nenov, Artur; Garavelli, Marco, Hybrid QM/MM Approach for the Calculation of Excited States in Complex Environments, in: Comprehensive Computational Chemistry, oxford, Elsevier, 2024, pp. 158 - 187 [capitolo di libro]
Jaiswal, Vishal Kumar; Taddei, Mario; Nascimento, Daniel R.; Garavelli, Marco; Conti, Irene; Nenov, Artur, Reconciling TD‐DFT and CASPT2 electronic structure methods for describing the photophysics of DNA, «PHOTOCHEMISTRY AND PHOTOBIOLOGY», 2024, 100, pp. 443 - 452 [articolo]Open Access
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, Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state, «NATURE COMMUNICATIONS», 2024, 15, Article number: 4900, pp. 1 - 10 [articolo]Open Access
Jaiswal, V. K.; Montorsi, F.; Aleotti, F.; Segatta, F.; Keefer, Daniel; Mukamel, Shaul; Nenov, A.; Conti, I.; Garavelli, M., Ultrafast photochemistry and electron-diffraction spectra in n → (3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level, «THE JOURNAL OF CHEMICAL PHYSICS», 2024, 160, Article number: 164316, pp. 1 - 9 [articolo]Open Access
Loreti, Alessandro; Freixas, Victor Manuel; Avagliano, Davide; Segatta, Francesco; Song, Huajing; Tretiak, Sergei; Mukamel, Shaul; Garavelli, Marco; Govind, Niranjan; Nenov, Artur, WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2024, 20, pp. 4804 - 4819 [articolo]
Mohamadzade, Abed; Nenov, Artur; Garavelli, Marco; Conti, Irene; Ullrich, Susanne, Double Thionated Pyrimidine Nucleobases: Molecular Tools with Tunable Photoproperties, «JOURNAL OF THE AMERICAN CHEMICAL SOCIETY», 2023, 145, pp. 11945 - 11958 [articolo]Open Access
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, Electron and ion spectroscopy of Azobenzene in the valence and core shells, «THE JOURNAL OF CHEMICAL PHYSICS», 2023, 158, pp. 1 - 15 [articolo]Open Access
Taddei M.; Garavelli M.; Amirjalayer S.; Conti I.; Nenov A., Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy, «MOLECULES», 2023, 28, Article number: 816, pp. 1 - 16 [articolo]Open Access
Segatta F.; Ruiz D.A.; Aleotti F.; Yaghoubi M.; Mukamel S.; Garavelli M.; Santoro F.; Nenov A., Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2023, 19, pp. 2075 - 2091 [articolo]Open Access
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.; Olivucc, The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2023, 19, pp. 6933 - 6991 [articolo]Open Access
Segatta F.; Aranda D.; Aleotti F.; Montorsi F.; Mukamel S.; Garavelli M.; Santoro F.; Nenov A., Time-Resolved X-ray Absorption Spectroscopy: An MCTDH Quantum Dynamics Protocol, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2023, 20, pp. 307 - 322 [articolo]Open Access
Avagliano, D.; Bonfanti, M.; Nenov, A.; Garavelli, M., Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM, «JOURNAL OF COMPUTATIONAL CHEMISTRY», 2022, 43, pp. 1641 - 1655 [articolo]Open Access
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., Coherent vibrational modes promote the ultrafast internal conversion and intersystem crossing in thiobases, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2022, 24, pp. 21750 - 21758 [articolo]Open Access
