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», in corso di stampa, Early view, pp. 1 - 6 [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]
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]
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
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]
Cuellar-Zuquin, J.; Pepino, A. J.; Fde, z. Galvan I.; Rivalta, I.; Aquilante, F.; Garavelli, M.; Lindh, R.; Segarra-Marti, J., Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2023, 19, pp. 8258 - 8272 [articolo]Open Access
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
