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Climbing Jacob’s Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions

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https://hal.univ-lorraine.fr/hal-03089861
Contributor : Alessandro Genoni <>
Submitted on : Monday, December 28, 2020 - 9:18:46 PM
Last modification on : Tuesday, January 5, 2021 - 3:40:36 AM

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Erna Wieduwilt, Giovanni Macetti, Alessandro Genoni. Climbing Jacob’s Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions. Journal of Physical Chemistry Letters, American Chemical Society, 2020, 12, pp.463-471. ⟨10.1021/acs.jpclett.0c03421⟩. ⟨hal-03089861⟩

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