Castet, F., Tonnelé, C., Muccioli, L., Champagne, B. (). Predicting the Second-Order Nonlinear Optical Responses of Organic Materials: The Role of Dynamics. In Accounts of Chemical Research (Vol. 55, Issue 24, p. 3716-3726). https://doi.org/10.1021/acs.accounts.2c00616
THEO
Braunstein, M., Bonnet, L. (). An efficient algorithm for capturing quantum effects in classical reactive scattering: application to D + H+3 → H2D+ + H. In Physical Chemistry Chemical Physics (Vol. 25, Issue 3, p. 1602-1605). https://doi.org/10.1039/d2cp05108g
THEO
Leyssale, J.M., Valdenaire, P.L., Potier, K., Pellenq, R.J.M. (). Replica Exchange Molecular Dynamics Simulation of Organic Matter Evolution: From Lignin to Overmature Type III Kerogen. In Energy and Fuels (Vol. 36, Issue 24, p. 14723-14733). https://doi.org/10.1021/acs.energyfuels.2c02963
THEO
Picquet-Varrault, B., Cirtog, M., Duncianu, M., Pangui, E., David, M., Rayez, M.T., Rayez, J.C. (). Kinetic and Mechanistic Study of the Reactions of NO3Radicals with Unsaturated Aldehydes: 2-Butenal, 2-Methyl-2-butenal, and 3-Methyl-2-butenal. In Journal of Physical Chemistry A (Vol. 126, Issue 46, p. 8682-8694). https://doi.org/10.1021/acs.jpca.2c04216
THEO
Rérat, M., Rayez, J.C., Fábián, B., Devel, M., Picaud, S. (). A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures. In Theoretical Chemistry Accounts (Vol. 141, Issue 11, p. 65). https://doi.org/10.1007/s00214-022-02926-1
THEO
Dubois, V., Klausen, M., Daniel, J., Castet, F., Plaize, S., Verlhac, J.B., Blanchard Desce, M. (). Three-branched coumarin derivatives for two-photon uncaging. How does branching influence the efficacy?. In Dyes and Pigments (Vol. 207, p. 110656). https://doi.org/10.1016/j.dyepig.2022.110656
THEO
Tonnelé, C., Catherin, M., Giorgi, M., Canard, G., Casanova, D., Castet, F., Zaborova, E., Fages, F. (). Optoelectronic properties of a self-assembling rigidly-linked BF2-curcuminoid bichromophore. In Dyes and Pigments (Vol. 207, p. 110677). https://doi.org/10.1016/j.dyepig.2022.110677
THEO
Gamboa-Suárez, A., Seuret-Hernández, H.Y., Leyssale, J.M. (). Mechanical properties of pristine and nanocrystalline graphene up to ultra-high temperatures. In Carbon Trends (Vol. 9, p. 100197). https://doi.org/10.1016/j.cartre.2022.100197
