ArticleACS materials Au2025
Improving Polymeric Structures with Hirshfeld Atom Refinement: A Study on MOFs and COFs.
Article in ACS materials Au, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers 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
- Periodic Hirshfeld Atom Refinement.The journal of physical chemistry letters · 2026Article
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5 authors.
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Abstract
Many metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) can form crystals amenable to single-crystal X-ray diffraction analysis. It makes them suitable for Hirshfeld atom refinement (HAR) which has a well-established advantage over the Independent Atom Model in terms of the determination of hydrogen atom positions in the case of molecular crystals. However, up until now, the application of HAR to crystals of polymeric compounds such as MOFs and COFs has not been thoroughly investigated. This study of X-ray data sets collected for 20 MOFs, COFs and other coordination polymers is designed to provide an extensive assessment of two different implementations of HAR with respect to hydrogen positions and refinement statistics, given varying data quality.
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