An Overview and Examples for Hirshfeld Atom Refinement

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  • Hirshfeld Atom Refinementの概要と実例について
  • Hirshfeld Atom Refinement ノ ガイヨウ ト ジツレイ ニ ツイテ

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Description

<p>Hirshfeld atom refinement （HAR） is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities. In this article, a short introduction of the method and procedures are presented along with an actual example of the HAR refinement and evaluations of the result.</p>

Journal

  • Nihon Kessho Gakkaishi

    Nihon Kessho Gakkaishi 61 (2), 130-135, 2019-05-31

    The Crystallographic Society of Japan

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