Miron, G. D.; Semelak, J. A.; Grisanti, L.; Rodriguez, A.; Conti, I.; Stella, M.; Velusamy, J.; Seriani, N.; Doslic, N.; Rivalta, I.; Garavelli, M.; Estrin, D. A.; Kaminski Schierle, G. S.; Gonzalez Lebrero, M. C.; Hassanali, A.; Morzan, U. N., The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter, «NATURE COMMUNICATIONS», 2023, 14, Article number: 7325 , pp. 1 - 13 [Scientific article]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 [Scientific article]Open Access
Mateo-DelaFuente H.; Avagliano D.; Garavelli M.; Nogueira J.J., The protein environment restricts the intramolecular charge transfer character of the luciferine/luciferase complex, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2023, 25, pp. 16507 - 16519 [Scientific article]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 [Scientific article]Open Access
Keefer D.; Cavaletto S.M.; Rouxel J.R.; Garavelli M.; Yong H.; Mukamel S., Ultrafast X-Ray Probes of Elementary Molecular Events, «ANNUAL REVIEW OF PHYSICAL CHEMISTRY», 2023, 74, pp. 73 - 97 [Scientific article]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 [Scientific article]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 [Scientific article]Open Access
Rouxel J.R.; Keefer D.; Aleotti F.; Nenov A.; Garavelli M.; Mukamel S., Coupled Electronic and Nuclear Motions during Azobenzene Photoisomerization Monitored by Ultrafast Electron Diffraction, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2022, 18, pp. 605 - 613 [Scientific article]Open Access
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., Environment-Driven Coherent Population Transfer Governs the Ultrafast Photophysics of Tryptophan, «JOURNAL OF THE AMERICAN CHEMICAL SOCIETY», 2022, 144, pp. 12884 - 12892 [Scientific article]Open Access
Carone A.; Mariani P.; Desert A.; Romanelli M.; Marcheselli J.; Garavelli M.; Corni S.; Rivalta I.; Parola S., Insight on Chirality Encoding from Small Thiolated Molecule to Plasmonic Au@Ag and Au@Au Nanoparticles, «ACS NANO», 2022, 16, pp. 1089 - 1101 [Scientific article]Open Access
Belotti, M.; El-Tahawy, M. M. T.; Yu, L. -J.; Russell, I. C.; Darwish, N.; Coote, M. L.; Garavelli, M.; Ciampi, S., Luciferase-free Luciferin Electrochemiluminescence, «ANGEWANDTE CHEMIE. INTERNATIONAL EDITION», 2022, 61, Article number: e202209670 , pp. 1 - 9 [Scientific article]Open Access
Fanciullo, Giacomo; Conti, Irene; Didier, Pascal; Klymchenko, Andrey; Léonard, Jérémie; Garavelli, Marco; Rivalta, Ivan, Modelling quenching mechanisms of disordered molecular systems in the presence of molecular aggregates, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2022, 24, pp. 1787 - 1794 [Scientific article]Open Access
Montorsi, F.; Segatta, F.; Nenov, A.; Mukamel, S.; Garavelli, M., Soft X-ray Spectroscopy Simulations with Multiconfigurational Wave Function Theory: Spectrum Completeness, Sub-eV Accuracy, and Quantitative Reproduction of Line Shapes, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2022, 18, pp. 1003 - 1016 [Scientific article]Open Access
Nam, Y.; Montorsi, F.; Keefer, D.; Cavaletto, S. M.; Lee, J. Y.; Nenov, A.; Garavelli, M.; Mukamel, S., Time-Resolved Optical Pump-Resonant X-ray Probe Spectroscopy of 4-Thiouracil: A Simulation Study, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2022, 18, pp. 3075 - 3088 [Scientific article]Open Access
Cesari, C.; Berti, B.; Calcagno, F.; Lucarelli, C.; Garavelli, M.; Mazzoni, R.; Rivalta, I.; Zacchini, S., Bimetallic Co-M (M = Cu, Ag, and Au) Carbonyl Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis, Structures, Computational Investigation, and Catalysis for Ammonia Borane Dehydrogenation, «ORGANOMETALLICS», 2021, 40, pp. 2724 - 2735 [Scientific article]Open Access
