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 [Scientific article]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 [Scientific article]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 [Scientific article]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 [Scientific article]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 [Scientific article]Open Access
Li Manni G.; Fdez. 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.; Olivucci M.; Oppel M.; Padula D.; Pandharkar R.; Phung Q.M.; Plasser F.; Raggi G.; Rebolini E.; Reihe, 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
