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Explicit correlation treatment of the potential energy surface of CO2 dimer

Autor: Kalugina, Yulia N., Buryak, I. A., Ajili, Y., Vigasin, Andrei, Jaidane, N. E., Hochlaf, N.

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.234310

International audience; We present an extensive study of the four-dimensional potential energy surface (4D-PES) of thecarbon dioxide dimer, (CO2)2. This PES is developed over the set of intermolecular coordinates.The electronic computations are carri

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::d09c75da7f0ed97334a11e603661edeb
https://hal.archives-ouvertes.fr/hal-01078427

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Characterization of gas phase WC2+: a thermodynamically stable carbide dication

Autor: Sabor, S., Touimi Benjelloun, A., Al Mogren, M. M., Hochlaf, N.

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16, pp.21356

International audience; Using an ab initio methodology, we performed a detailed theoretical study of the gas phase WC2+ dication.These calculations were done using a multiconfigurational method in connection with a large basisset, where relativistic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::6ab80731f6f5c6e2eaa4c0b6a29d5972
https://hal.archives-ouvertes.fr/hal-01078442

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1ère École Internationale de Modélisation Quantique des Surfaces et des Nanomatériaux

Autor: Hochlaf, N.

Publikováno v: Spectroscopie et réactivité des molécules d'intérêt biologique : Spectres du cation 2-pyridone+ et du dimère (2-pyridone)2
Spectroscopie et réactivité des molécules d'intérêt biologique : Spectres du cation 2-pyridone+ et du dimère (2-pyridone)2+, Jul 2009, Tunis, France

International audience

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::ad017363b197e46d77e2596d146a54e8
https://hal.archives-ouvertes.fr/hal-00804014

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