Fedotov D.A.; Paul A.C.; Posocco P.; Santoro F.; Garavelli M.; Koch H.; Coriani S.; Improta R., Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2021, 17, pp. 1638 - 1652 [articolo]Open Access
Keefer, Daniel; Aleotti, Flavia; Rouxel, Jérémy R; Segatta, Francesco; Gu, Bing; Nenov, Artur; Garavelli, Marco; Mukamel, Shaul, Imaging conical intersection dynamics during azobenzene photoisomerization by ultrafast X-ray diffraction, «PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA», 2021, 118, Article number: e2022037118, pp. 1 - 10 [articolo]Open Access
Segatta F.; Russo M.; Nascimento D.R.; Presti D.; Rigodanza F.; Nenov A.; Bonvicini A.; Arcioni A.; Mukamel S.; Maiuri M.; Muccioli L.; Govind N.; Cerullo G.; Garavelli M., In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2021, 17, pp. 7134 - 7145 [articolo]Open Access
Segatta F.; Nenov A.; Nascimento D.R.; Govind N.; Mukamel S.; Garavelli M., iSPECTRON: A simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software, «JOURNAL OF COMPUTATIONAL CHEMISTRY», 2021, 42, pp. 644 - 659 [articolo]Open Access
Gu B.; Nenov A.; Segatta F.; Garavelli M.; Mukamel S., Manipulating Core Excitations in Molecules by X-Ray Cavities, «PHYSICAL REVIEW LETTERS», 2021, 126, Article number: 053201, pp. 1 - 7 [articolo]Open Access
Segatta F.; Rogers D.M.; Dyer N.T.; Guest E.E.; Li Z.; Do H.; Nenov A.; Garavelli M.; Hirst J.D., Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides, «MOLECULES», 2021, 26, Article number: 396, pp. 1 - 13 [articolo]Open Access
Song H.; Nam Y.; Keefer D.; Garavelli M.; Mukamel S.; Tretiak S., Nonadiabatic Molecular Dynamics Study of the Relaxation Pathways of Photoexcited Cyclooctatetraene, «THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS», 2021, 12, pp. 5716 - 5722 [articolo]Open Access
Meena S.K.; Lerouge F.; Baldeck P.; Andraud C.; Garavelli M.; Parola S.; Sulpizi M.; Rivalta I., On the origin of controlled anisotropic growth of monodisperse gold nanobipyramids, «NANOSCALE», 2021, 13, pp. 15292 - 15300 [articolo]Open Access
Aleotti F.; Aranda D.; Yaghoubi Jouybari M.; Garavelli M.; Nenov A.; Santoro F., Parameterization of a linear vibronic coupling model with multiconfigurational electronic structure methods to study the quantum dynamics of photoexcited pyrene, «THE JOURNAL OF CHEMICAL PHYSICS», 2021, 154, Article number: 104106, pp. 1 - 16 [articolo]Open Access
Conti I.; Bonfanti M.; Nenov A.; Rivalta I.; Garavelli M., Photo-Active Biological Molecular Materials: From Photoinduced Dynamics to Transient Electronic Spectroscopies, in: Challenges and Advances in Computational Chemistry and Physics, Basingstoke, Regno Unito, Springer Science and Business Media B.V., 2021, pp. 77 - 142 [capitolo di libro]
Gu B.; Keefer D.; Aleotti F.; Nenov A.; Garavelli M.; Mukamel S., Photoisomerization transition state manipulation by entangled two-photon absorption, «PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA», 2021, 118, Article number: e2116868118, pp. e2116868118 - e2116868118 [articolo]
Cesari C.; Berti B.; Calcagno F.; Femoni C.; Garavelli M.; Iapalucci M.C.; Rivalta I.; Zacchini S., Polymerization isomerism in co-m (M = cu, ag, au) carbonyl clusters: Synthesis, structures and computational investigation, «MOLECULES», 2021, 26, Article number: 1529, pp. 1 - 18 [articolo]Open Access
Avagliano D.; Bonfanti M.; Garavelli M.; Gonzalez L., QM/MM Nonadiabatic Dynamics: The SHARC/COBRAMM Approach, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2021, 17, pp. 4639 - 4647 [articolo]Open Access
Keshk R.M.; Garavelli M.; El-Tahawy M.M.T., Synthesis, physicochemical and vibrational spectral properties of 2–pyridone and 2–aminopyridine derivatives: An experimental and theoretical study, «JOURNAL OF MOLECULAR STRUCTURE», 2021, 1225, Article number: 129136, pp. 1 - 13 [articolo]Open Access
Gualandi A.; Nenov A.; Marchini M.; Rodeghiero G.; Conti I.; Paltanin E.; Balletti M.; Ceroni P.; Garavelli M.; Cozzi P.G., Tailored Coumarin Dyes for Photoredox Catalysis: Calculation, Synthesis, and Electronic Properties, «CHEMCATCHEM», 2021, 13, pp. 981 - 989 [articolo]Open Access
