Oberti, L.; Avaldi, L.; Bolognesi, P.; Bonanomi, M.; Borrego-Varillas, R.; Callegari, C.; Carlini, L.; Chiarinelli, J.; Ciekalski, E.; Coreno, M.; Devetta, M.; Di Fraia, M.; Garavelli, M.; Goffe, M.; Grazioli, C.; Montorsi, F.; Prince, K. C.; Richter, R.; Segatta, F.; Waldmannstetter, S.; Cerullo, G.; Dube, H.; Plekan, O.; Faccialà, D.; Vozzi, C.; Nenov, A., Characterization of the hemithioindigo photoswitch and its derivatives with x-ray photoabsorption and photoemission spectroscopies, «THE JOURNAL OF CHEMICAL PHYSICS», 2025, 162, Article number: 244202, pp. 1 - 17 [articolo]Open Access
Aarabi, M.; Yaghoubi Jouybari, M.; Xu, Q.; Garavelli, M.; Santoro, F.; Improta, R., Effect of A-DNA and B-DNA Conformation on the Interplay between Local Excitations and Charge-Transfer States in the Ultrafast Decay of Guanine-Cytosine Stacked Dimers: A Quantum Dynamical Investigation, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2025, 129, pp. 985 - 996 [articolo]Open Access
Aleotti, Flavia; Soprani, Lorenzo; Rodríguez-Almeida, Lucas F.; Calcagno, Francesco; Loprete, Fabio; Rivalta, Ivan; Orlandi, Silvia; Canè, Elisabetta; Garavelli, Marco; Conti, Irene; Muccioli, Luca, Is DFT enough? Towards Accurate High-Throughput Computational Screening of Azobenzenes for Molecular Solar Thermal Applications, «MOLECULAR SYSTEMS DESIGN & ENGINEERING», 2025, 10, pp. 13 - 18 [articolo]Open Access
Aarabi, M.; Gholami, S.; Giannini, S.; Garavelli, M.; Prampolini, G.; Santoro, F., Modelling the role of internal flexibility and inter-state couplings modulated by an explicit environment in the absorption spectrum of coelenteramide, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2025, 27, pp. 15946 - 15959 [articolo]
Petropoulos, Vasilis; Mordini, Dario; Montorsi, Francesco; Akturk, Mert; Menichetti, Arianna; Olivati, Andrea; Petrozza, Annamaria; Morandi, Vittorio; Maiuri, Margherita; Gianneschi, Nathan C.; Garavelli, Marco; Valgimigli, Luca; Cerullo, Giulio; Montalti, Marco, Photochemical Pathways and Light-Enhanced Radical Scavenging Activity of 1,8-Dihydroxynaphthalene Allomelanin, «JOURNAL OF THE AMERICAN CHEMICAL SOCIETY», 2025, 147, pp. 10031 - 10043 [articolo]
Aarabi, M.; Marsili, E.; Olivucci, M.; Lauvergnat, D.; Agostini, F.; Garavelli, M.; Santoro, F., Quantum Dynamics Predicts Coherent Oscillations in the Early Times of a Biological Photoisomerization, «THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS», 2025, 16, pp. 8486 - 8494 [articolo]
Montorsi, Francesco; Mukamel, Shaul; Tamassia, Filippo; Garavelli, Marco; Segatta, Francesco; Nenov, Artur, Stimulated x-ray Raman scattering for selective preparation of dark states bypassing optical selection rules, «PHYSICAL REVIEW A», 2025, 111, pp. 63111 - 63119 [articolo]
Jaiswal, V. K.; Aranda Ruiz, D.; Petropoulos, V.; Kabacinski, P.; Montorsi, F.; Uboldi, L.; Ugolini, S.; Mukamel, S.; Cerullo, G.; Garavelli, M.; Santoro, F.; Nenov, A., Author correction: Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state, «NATURE COMMUNICATIONS», 2024, 15, Article number: 7912, pp. 1 - 2 [articolo]Open Access
Calcagno, Francesco; Cesari, Cristiana; Gagliardi, Anna; Messori, Alessandro; Piazzi, Andrea; Tamassia, Filippo; Garavelli, Marco; Himo, Fahmi; Mazzoni, Rita; Rivalta, Ivan, Combined computational-experimental study of Ru(0)-catalyzed Guerbet reaction, «CELL REPORTS PHYSICAL SCIENCE», 2024, 5, pp. 1 - 23 [articolo]Open Access
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]
Pieri, E.; Weingart, O.; Huix-Rotllant, M.; Ledentu, V.; Garavelli, M.; Ferré, N., Modeling pH-Dependent Biomolecular Photochemistry, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2024, 20, pp. 842 - 855 [articolo]Open Access
Calcagno, Francesco; Maryasin, Boris; Garavelli, Marco; Avagliano, Davide; Rivalta, Ivan, Modeling solvent effects and convergence of 31P‐NMR shielding calculations with COBRAMM, «JOURNAL OF COMPUTATIONAL CHEMISTRY», 2024, 45, pp. 1562 - 1575 [articolo]Open Access
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
Malakar, P.; Gholami, S.; Aarabi, M.; Rivalta, I.; Sheves, M.; Garavelli, M.; Ruhman, S., Retinal photoisomerization versus counterion protonation in light and dark-adapted bacteriorhodopsin and its primary photoproduct, «NATURE COMMUNICATIONS», 2024, 15, Article number: 2136, pp. 1 - 14 [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
