ArticleIUCrJ2024
Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.
Article in IUCrJ, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Hydride and Seek: Comparing Crystallographic Hydride Placement Techniques with an Open-Shell Cobalt Complex.ACS central science · 2026Article
- Hybrid physics-machine learning models for quantitative electron diffraction refinements.Nature communications · 2026Article
- Periodic Hirshfeld Atom Refinement.The journal of physical chemistry letters · 2026Article
- Nuclear quantum dynamics of boric acid as probed by a thermal-to-epithermal neutron station.Scientific reports · 2025Article
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5 authors.
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Abstract
Reaching beyond the commonly used spherical atomic electron density model allows one to greatly improve the accuracy of hydrogen atom structural parameters derived from X-ray data. However, the effects of atomic asphericity are less explored for electron diffraction data. In this work, Hirshfeld atom refinement (HAR), a method that uses an accurate description of electron density by quantum mechanical calculation for a system of interest, was applied for the first time to the kinematical refinement of electron diffraction data. This approach was applied here to derive the structure of ordinary hexagonal ice (I
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