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
Nam Y.; Song H.; Freixas V.M.; Keefer D.; Fernandez-Alberti S.; Lee J.Y.; Garavelli M.; Tretiak S.; Mukamel S., Monitoring vibronic coherences and molecular aromaticity in photoexcited cyclooctatetraene with an X-ray probe: a simulation study, «CHEMICAL SCIENCE», 2023, 14, pp. 2971 - 2982 [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
Aarabi M.; Aranda D.; Gholami S.; Meena S.K.; Lerouge F.; Bretonniere Y.; Gurol I.; Baldeck P.; Parola S.; Dumoulin F.; Cerezo J.; Garavelli M.; Santoro F.; Rivalta I., Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2023, 19, pp. 5938 - 5957 [articolo]Open Access
Belotti M.; El-Tahawy M.M.T.; Garavelli M.; Coote M.L.; Iyer K.S.; Ciampi S., Separating Convective from Diffusive Mass Transport Mechanisms in Ionic Liquids by Redox Pro-fluorescence Microscopy, «ANALYTICAL CHEMISTRY», 2023, 95, pp. 9779 - 9786 [articolo]Open Access
Montorsi F.; Aranda D.; Garavelli M.; Santoro F.; Segatta F., Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach, «THEORETICAL CHEMISTRY ACCOUNTS», 2023, 142, Article number: 108, pp. 1 - 17 [articolo]Open Access
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 [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
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 [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
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 [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
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 [articolo]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 [articolo]Open Access
