Cuellar-Zuquin J.; Pepino A.J.; Fdez. 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 [Scientific article]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 [Scientific article]Open Access
Belotti M.; El-Tahawy M.M.T.; Darwish N.; Garavelli M.; Ciampi S., Electrochemically Generated Luminescence of Luminol and Luciferin in Ionic Liquids, «CHEMELECTROCHEM», 2023, 10, Article number: e202201033 , pp. 1 - 5 [Scientific article]Open Access
Carlini, Laura; Montorsi, Francesco; Wu, Yingxuan; Bolognesi, Paola; Borrego-Varillas, Rocio; Casavola, Anna Rita; Castrovilli, Mattea Carmen; Chiarinelli, Jacopo; mocci, daniele; Vismarra, Federico; Lucchini, Matteo; Nisoli, Mauro; Mukamel, Shaul; Garavelli, Marco; Richter, Robert; Nenov, Artur; Avaldi, Lorenzo, Electron and ion spectroscopy of Azobenzene in the valence and core shells, «THE JOURNAL OF CHEMICAL PHYSICS», 2023, 158, pp. 1 - 15 [Scientific article]Open Access
Aleotti F.; Petropoulos V.; Van Overeem H.; Pettini M.; Mancinelli M.; Pecorari D.; Maiuri M.; Medri R.; Mazzanti A.; Preda F.; Perri A.; Polli D.; Conti I.; Cerullo G.; Garavelli M., Engineering Azobenzene Derivatives to Control the Photoisomerization Process, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2023, 127, pp. 10435 - 10449 [Scientific article]Open Access
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 [Scientific article]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 [Scientific article]
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]
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]
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.; Reiher M.; Rivalta I.; Roca-Sanjuan D.; Romig T.; Safari A.A.; Sanchez-Mansilla A.; Sand A.M.; Schapiro I.; Scott T.R.; Segarra-Marti J.; Segatta F.; Sergentu D.-C.; Sharma P.; Shepard R.; Shu Y.; Staab J.K.; Straatsma T.P.; Sorensen L.K.; Tenorio B.N.C.; Truhlar D.G.; Ungur L.; Vacher M.; Veryazov V.; Voss T.A.; Weser O.; Wu D.; Yang X.; Yarkony D.; Zhou C.; Zobel J.P.; Lindh R., 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
