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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)  
Does cage quantum delocalisation influence the translation–rotational bound states of molecular hydrogen in clathrate hydrate?.
Benoit, David M. ; Lauvergnat, David ; Scribano, Yohann
Faraday Discuss. 212:533−546 (2018)  
Conformational Dynamics Guides Coherent Exciton Migration in Conjugated Polymer Materials: First-Principles Quantum Dynamical Study.
Binder, Robert; Lauvergnat, David: Burghardt, Irene
Phys. Rev. Lett. 120:227401 (2018)  
Numerical on-the-fly implementation of the action of the kinetic energy operator on a vibrational wave function: application to methanol.
Nauts, André; Lauvergnat, David
Mol. Phys. 116:3701−3709 (2018)