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Titre de la publication Année Groupe de recherche
Oubal, M., Picaud, S., Rayez, M.T., Rayez, J.C. (). Structure and reactivity of carbon multivacancies in graphene. In Computational and Theoretical Chemistry (Vol. 990, p. 159-166). https://doi.org/10.1016/j.comptc.2012.01.008 THEO
Morón, V., Martin-Gondre, L., Crespos, C., Larregaray, P., Gamallo, P., Sayós, R. (). Classical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfaces. In Computational and Theoretical Chemistry (Vol. 990, p. 132-143). https://doi.org/10.1016/j.comptc.2012.01.030 THEO
Stoecklin, T., Bussery-Honvault, B., Honvault, P., Dayou, F. (). Asymptotic potentials and rate constants in the adiabatic capture centrifugal sudden approximation for X+OH(X 2Π)→OX+H( 2S) reactions where X=O( 3P), S( 3P) or N( 4S). In Computational and Theoretical Chemistry (Vol. 990, p. 39-46). https://doi.org/10.1016/j.comptc.2011.12.025 THEO
Larregaray, P., Bonnet, L. (). Rationalizing the S( 1D)+H 2→SH(X 2Π)+H reaction dynamics through a semi-classical capture model. In Computational and Theoretical Chemistry (Vol. 990, p. 18-22). https://doi.org/10.1016/j.comptc.2012.02.012 THEO
Bonnet, L., Larrégaray, P., Arbelo-González, W., de Castro-Vítores, M. (). Normalization of the Gaussian binning trajectory method for indirect reactions. In Computational and Theoretical Chemistry (Vol. 990, p. 30-38). https://doi.org/10.1016/j.comptc.2011.11.001 THEO
Castet, F., Champagne, B. (). Assessment of DFT exchange-correlation functionals for evaluating the multipolar contributions to the quadratic nonlinear optical responses of small reference molecules. In Journal of Chemical Theory and Computation (Vol. 8, Issue 6, p. 2044-2052). https://doi.org/10.1021/ct300174z THEO
Soetens, J.C., Ahmad, N., Adnan, R., Millot, C. (). Molecular dynamics simulations of quinoline in the liquid phase. In Journal of Physical Chemistry B (Vol. 116, Issue 19, p. 5719-5728). https://doi.org/10.1021/jp300103b THEO
Champagne, B., Plaquet, A., Pozzo, J.L., Rodriguez, V., Castet, F. (). Nonlinear optical molecular switches as selective cation sensors. In Journal of the American Chemical Society (Vol. 134, Issue 19, p. 8101-8103). https://doi.org/10.1021/ja302395f THEO