Bonnet, L. (). Semiclassical initial value representation of light-induced vibrational transitions: Comparative study of two propagation schemes. In Chemical Physics Letters (Vol. 851, p. 141459). https://doi.org/10.1016/j.cplett.2024.141459
THEO
Martin Barrios, R., Omar, N., Galparsoro, O., Crespos, C., Larregaray, P. (). Specular Scattering of H Atoms off Pristine and H-Covered Tungsten Surfaces. In Journal of Physical Chemistry C (Vol. 128, Issue 31, p. 13333-13338). https://doi.org/10.1021/acs.jpcc.4c03231
THEO
García-Vázquez, R.M., Cabrera-González, L.D., Alpizar, O.D., Stoecklin, T. (). Vibrational Relaxation of D2O Induced by Collision with He: A Rigid Bender Close Coupling Study. In ChemPhysChem (Vol. 25, Issue 15, p. e202400353). https://doi.org/10.1002/cphc.202400353
THEO
Carré, V., Godard, P., Méreau, R., Jacquot de Rouville, H.P., Jonusauskas, G., McClenaghan, N., Tassaing, T., Vincent, J.M. (). Photogeneration of Chlorine Radical from a Self-Assembled Fluorous 4CzIPN•Chloride Complex: Application in C−H Bond Functionalization. In Angewandte Chemie - International Edition (Vol. 63, Issue 26, p. e202402964). https://doi.org/10.1002/anie.202402964
THEO
García-Vázquez, R.M., Cabrera-González, L.D., Denis-Alpizar, O., Stoecklin, T. (). A Rigid Bender Study of the Bending Relaxation of H2O and D2O by Collisions with Ar. In ChemPhysChem (Vol. 25, Issue 10, p. e202300752). https://doi.org/10.1002/cphc.202300752
THEO
Polewczyk, F., Leyssale, J.M., Aurel, P., Pineau, N., Denoual, C., Vignoles, G.L., Lafourcade, P. (). Elasticity of dense anisotropic carbons: A machine learning model of the structure–property relationship informed by large scale molecular dynamics data. In Acta Materialia (Vol. 270, p. 119851). https://doi.org/10.1016/j.actamat.2024.119851
THEO
Preethalayam, P., Roldao, J.C., Castet, F., Casanova, D., Radenković, S., Ottosson, H. (). 3,4-Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low-Lying High-Spin States. In Chemistry - A European Journal (Vol. 30, Issue 27, p. e202303549). https://doi.org/10.1002/chem.202303549
THEO
Bonnin, I., Méreau, R., Tassaing, T., De Oliveira Vigier, K. (). Selective One-Pot Synthesis of Sorbitans (1,4-Sorbitan and 3,6-Sorbitan) from Glucose via Catalytic Hydrogenation and CO2-Mediated Dehydration. In ACS Sustainable Chemistry and Engineering (Vol. 12, Issue 19, p. 7276-7288). https://doi.org/10.1021/acssuschemeng.3c08156
THEO
Kaka, K.S., Castet, F., Champagne, B. (). On the third-order nonlinear optical responses of cis and trans stilbenes - a quantum chemistry investigation. In Physical Chemistry Chemical Physics (Vol. 26, Issue 20, p. 14808-14824). https://doi.org/10.1039/d4cp00522h
THEO
Denis-Alpizar, O., Zanchet, A., Stoecklin, T. (). Quantum study of the rovibrational relaxation of HF by collision with 4He on a new potential energy surface. In Physical Chemistry Chemical Physics (Vol. 26, Issue 17, p. 13432-13440). https://doi.org/10.1039/d3cp05606f
THEO
Jelínková, V., Dellai, A., Vachtlová, M., Fecková, M., Podlesný, J., Klikar, M., Castet, F., Růžička, A., Pařík, P., Pytela, O., Bureš, F. (). Molecular azo–imidazole photoswitches: Property tuning by substitution. In Journal of Photochemistry and Photobiology A: Chemistry (Vol. 449, p. 115390). https://doi.org/10.1016/j.jphotochem.2023.115390
THEO
Dellai, A., Naim, C., Cerezo, J., Prampolini, G., Castet, F. (). Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations. In Physical Chemistry Chemical Physics (Vol. 26, Issue 18, p. 13639-13654). https://doi.org/10.1039/d4cp00310a
THEO
Dubernet, M.L., Boursier, C., Denis-Alpizar, O., Ba, Y.A., Moreau, N., Zwölf, C.M., Amor, M.A., Babikov, D., Balakrishnan, N., Balança, C., Ben Khalifa, M., Bergeat, A., Bop, C.T., Cabrera-González, L., Cárdenas, C., Chefai, A., Dagdigian, P.J., Dayou, F., Demes, S., Desrousseaux, B., Dumouchel, F., Faure, A., Forrey, R.C., Franz, J., García-Vázquez, R.M., Gianturco, F., Godard Palluet, A., González-Sánchez, L., Groenenboom, G.C., Halvick, P., Hammami, K., Khadri, F., Kalugina, Y., Kleiner, I., Kłos, J., Lique, F., Loreau, J., Mandal, B., Mant, B., Marinakis, S., Ndaw, D., Pirlot Jankowiak, P., Price, T., Quintas-Sánchez, E., Ramachandran, R., Sahnoun, E., Santander, C., Stancil, P.C., Stoecklin, T., Tennyson, J., Tonolo, F., Urzúa-Leiva, R., Yang, B., Yurtsever, E., Zóltowski, M. (). BASECOL2023 scientific content. In Astronomy and Astrophysics (Vol. 683, p. A40). https://doi.org/10.1051/0004-6361/202348233
THEO
Ariskina, K., Galliéro, G., Obliger, A. (). Adsorption-induced swelling impact on CO2 transport in kerogen microporosity described by free volume theory. In Fuel (Vol. 359, p. 130475). https://doi.org/10.1016/j.fuel.2023.130475
THEO
Amrofel, N., Dymitrowska, M., Obliger, A., Tinet, A.J., Golfier, F. (). Drying in nanoporous media with Kelvin effect: Capillary imbibition against evaporation by smoothed particle hydrodynamics method. In Physics of Fluids (Vol. 36, Issue 2, p. 022028). https://doi.org/10.1063/5.0186916
THEO
García-Vázquez, R.M., Faure, A., Stoecklin, T. (). Bending Relaxation of H2O by Collision with Para- and Ortho-H2. In ChemPhysChem (Vol. 25, Issue 2, p. e202300698). https://doi.org/10.1002/cphc.202300698
THEO
Deveaux, N., Ramos, T.N., Beaujean, P., Castet, F., Champagne, B. (). Quantum Chemical Study of a Dihydroazulene-Spiropyran Multi-State Multi-Functional Molecular Switch. In ChemPhotoChem. https://doi.org/10.1002/cptc.202400063
THEO
García-Vázquez, R.M., Bergeat, A., Denis-Alpizar, O., Faure, A., Stoecklin, T., Morales, S.B. (). Scattering resonances in the rotational excitation of HDO by Ne and normal-H2: theory and experiment. In Faraday Discussions. https://doi.org/10.1039/d3fd00168g
THEO
Owona, J., Casanova, D., Truflandier, L., Castet, F., Tonnelé, C. (). Modeling of pressure-induced charge transfer character in piezoluminescent pyridylvinylanthracene crystals. In Journal of Materials Chemistry C. https://doi.org/10.1039/d4tc02550d
THEO
Bouquiaux, C., Castet, F., Champagne, B. (). Investigating the Influence of the Lipid Structure on the Global Membrane Organization: Effect of the Fatty Acids. In ChemistrySelect (Vol. 8, Issue 48, p. e202304508). https://doi.org/10.1002/slct.202304508
