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Groupe TheoSim
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Travaux et publications

Publications récentes
The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates.
Powers, Anna; Scribano, Yohann; Lauvergnat, David; Benoit, David; Mebe, Elsy; Bačić, Zlatko
J. Chem. Phys. 148:144304 (2018)  
Ultrafast internal conversion in 4-aminobenzonitrile occurs sequentially along the seam.
Castro, Pedro J.; Perveaux, Aurelie; Lauvergnat, David; Reguero, Mar; Lasorne, Benjamin
Chem. Phys. 509:30−36 (2018)  
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)