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Groupe TheoSim
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Travaux et publications

Publications récentes
Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: a two-state story?.
Perveaux, Aurelie;Lorphelin, Maxime;Lasorne, Benjamin;Lauvergnat, David
Phys. Chem. Chem. Phys. 19:6579−6593 (2017)  
On the applicability of a wavefunction-free , energy-based procedure for generating first-order non-adiabatic couplings around conical intersections.
Gonon, Benjamin; Perveaux, Aurelie; Gatti, Fabien; Lauvergnat, David; Lasorne, Benjamin
J. Chem. Phys. 147:114114 (2017)  
Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO.
Lauvergnat, David; Luis, Josep Maria; Kirtman, Bernard;Reis, Heribert; Nauts, André
J. Chem. Phys. 144:084116 (2016)  
Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane.
Zhao, Zhiqiang; Chen, Jun; Zhang, Zhaojun;Zhang, Dong H.; Lauvergnat, David; Gatti, Fabien
J. Chem. Phys. 144:204302 (2016)  
Rovibrational energy levels of the F−(H2O) and F−(D2O) complexes.
Sarka, János; Lauvergnat, David; Brites, Vincent; Császár, Attila G.; Léonard, Céline
Phys. Chem. Chem. Phys. 18:17678−17690 (2016)