Poster De Conférence Année : 2022

Going beyond the Frontier MO approximation: Proposal of Fermi-Dirac derived reactivity descriptors

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hal-05325751 , version 1 (22-10-2025)

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  • HAL Id : hal-05325751 , version 1

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Frédéric Guégan, Richail Dubien Moulandou-Koumba, Mohamed Yassine Doggui, Gilles Frapper. Going beyond the Frontier MO approximation: Proposal of Fermi-Dirac derived reactivity descriptors. 19th international conference on Density Functional Theory and its applications (DFT 2022), Aug 2022, Bruxelles (BE), Belgium. ⟨hal-05325751⟩
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