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Groupe scientifique TheoSim
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Travaux et publications

Publications récentes
Analysis of the non-Markovianity for electron transfer reactions in an oligothiophene-fullerene heterojunction.
Mangaud, Etienne; Meier, Christoph; Desouter-Lecomte, Michèle
Chem. Phys. 494:90−102 (2017)  
Quantum effects in ultrafast electron transfers within cryptochromes.
Firmino, Thiago; Mangaud, Etienne; Cailliez, Fabien; Devolder, Adrien; Mendive-Tapia, David; Gatti, Fabien; Desouter-Lecomte, Michèle; de la Lande, Aurélien
Phys. Chem. Chem. Phys. 18:21442−21457 (2016)  
Optimal control of a Cope rearrangement by coupling the reaction path to a dissipative bath or a second active mode.
Chenel, A.; Meier, C.; Dive, G.; Desouter-Lecomte, M.
J. Chem. Phys. 142:024307 (2015)  
Simulation of the elementary evolution operator with the motional states of an ion in an anharmonic trap.
Santos, L.; Justum, Y.; Vaeck, N.; Desouter-Lecomte, M.
J. Chem. Phys. 142:134304 (2015)  
Electron transfer within a reaction path model calibrated by constrained DFT calculations: application to mixed-valence organic compounds.
Mangaud, E.; de la Lande, A.; Meier, C.; Desouter-Lecomte, M.
Phys. Chem. Chem. Phys. 17:30889−30903 (2015)