Publications scientifiques

Accès aux publications

Titre de la publication Année Groupe de recherche
Bonnet, L. (). Insights into the semiclassical Wigner treatment of bimolecular collisions. In Journal of Chemical Physics (Vol. 139, Issue 11, p. 114108). https://doi.org/10.1063/1.4819954 THEO
Badu, S., Truflandier, L., Autschbach, J. (). Quadrupolar NMR spin relaxation calculated using Ab initio molecular dynamics: Group 1 and group 17 ions in aqueous solution. In Journal of Chemical Theory and Computation (Vol. 9, Issue 9, p. 4074-4086). https://doi.org/10.1021/ct400419s THEO
Stoecklin, T., Lique, F., Hochlaf, M. (). A new theoretical method for calculating the radiative association cross section of a triatomic molecule: Application to N2-H-. In Physical Chemistry Chemical Physics (Vol. 15, Issue 33, p. 13818-13825). https://doi.org/10.1039/c3cp50934f THEO
Denis-Alpizar, O., Stoecklin, T., Halvick, P., Dubernet, M.L. (). The interaction of He with vibrating HCN: Potential energy surface, bound states, and rotationally inelastic cross sections. In Journal of Chemical Physics (Vol. 139, Issue 3, p. 034304). https://doi.org/10.1063/1.4813125 THEO
Oubal, M., Picaud, S., Rayez, M.T., Rayez, J.C. (). Adsorption of atmospheric oxidants at divacancy sites of graphene: A DFT study. In Computational and Theoretical Chemistry (Vol. 1016, p. 22-27). https://doi.org/10.1016/j.comptc.2013.04.017 THEO
Pallier, C., Leyssale, J.M., Truflandier, L.A., Bui, A.T., Weisbecker, P., Gervais, C., Fischer, H.E., Sirotti, F., Teyssandier, F., Chollon, G. (). Structure of an amorphous boron carbide film: An experimental and computational approach. In Chemistry of Materials (Vol. 25, Issue 13, p. 2618-2629). https://doi.org/10.1021/cm400847t THEO
Arbelo-González, W., Bonnet, L., García-Vela, A. (). New insights into the semiclassical Wigner treatment of photodissociation dynamics. In Physical Chemistry Chemical Physics (Vol. 15, Issue 25, p. 9994-10011). https://doi.org/10.1039/c3cp50524c THEO
D'Avino, G., Mothy, S., Muccioli, L., Zannoni, C., Wang, L., Cornil, J., Beljonne, D., Castet, F. (). Energetics of electron-hole separation at P3HT/PCBM heterojunctions. In Journal of Physical Chemistry C (Vol. 117, Issue 25, p. 12981-12990). https://doi.org/10.1021/jp402957g THEO