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Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory

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https://hal-amu.archives-ouvertes.fr/hal-01774487
Contributor : Didier Gigmes <>
Submitted on : Monday, April 23, 2018 - 4:12:03 PM
Last modification on : Monday, April 20, 2020 - 11:04:02 AM

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Emmanuel Giner, Lorenzo Tenti, Celestino Angeli, Nicolas Ferré. Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory. Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (2), pp.475 - 487. ⟨10.1021/acs.jctc.6b00827⟩. ⟨hal-01774487⟩

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