ArticleThe journal of physical chemistry letters2026
Periodic Hirshfeld Atom Refinement.
Article in The journal of physical chemistry letters, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed.
- Application of electrostatic and multi-layer embedding in Hirshfeld atom refinements: a cost-effective approach for approximating bulk effects in crystalline environments.Journal of applied crystallography · 2026Article
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Authors and funding
10 authors.
Funding
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Abstract
Hirshfeld Atom Refinement (HAR) is a quantum crystallographic method for analyzing single-crystal X-ray diffraction data, providing accurate and precise structural parameters. Despite its success in predicting hydrogen-atom parameters, the application of HAR is fundamentally limited to molecular crystals. Inspired by two recently developed HAR versions that employ periodic-boundary conditions, here we introduce a new variant of periodic HAR (pHAR) that is applicable to any periodic-network structure while remaining compatible with conventional HAR by using atom-centered Gaussian orbitals with a Bloch wave formalism. pHAR was tested against high-quality single-crystal diffraction data for boranes and borates comprising N-H and B-H bonds in different chemical environments. The results demonstrate a close agreement of X-H bond lengths with reference data from neutron-diffraction experiments with improved precision. Using pHAR, this study has nearly doubled the previously available body of reliable experimental structural data on B-H bonds.
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Registered trials
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