ArticleIUCrJ2022
Fragmentation and transferability in Hirshfeld atom refinement.
Article in IUCrJ, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 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
- Linear-scaling aspherical crystallographic refinement of proteins: a case study for crambin and rubredoxin.IUCrJ · 2026Article
- Role of restraints on hydrogen atoms in Hirshfeld atom refinement: the case of tri-aspartic acid trihydrate.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2025Article
- Improving Polymeric Structures with Hirshfeld Atom Refinement: A Study on MOFs and COFs.ACS materials Au · 2025Article
- π-Turns in Peptides: A Crystal-State Literature Survey.Journal of peptide science : an official publication of the European Peptide Society · 2025Review
- Crystal structure of chloro-methyl 2-[2-(2,6-di-chloro-phenyl-amino)-phen-yl]acetate.Acta crystallographica. Section E, Crystallographic communications · 2025Article
- Article
- Towards improved accuracy of Hirshfeld atom refinement with an alternative electron density partition.IUCrJ · 2025Article
- Current developments and trends in quantum crystallography.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors.IUCrJ · 2024Article
- Article
- The borderless world of chemical bonding across the van der Waals crust and the valence region.Chemical science · 2023Article
- Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement.IUCrJ · 2022Article
- Electron density is not spherical: the many applications of the transferable aspherical atom model.Computational and structural biotechnology journal · 2022Review
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Authors and funding
4 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Hirshfeld atom refinement (HAR) is one of the most effective methods for obtaining accurate structural parameters for hydrogen atoms from X-ray diffraction data. Unfortunately, it is also relatively computationally expensive, especially for larger molecules due to wavefunction calculations. Here, a fragmentation approach has been tested as a remedy for this problem. It gives an order of magnitude improvement in computation time for larger organic systems and is a few times faster for metal-organic systems at the cost of only minor differences in the calculated structural parameters when compared with the original HAR calculations. Fragmentation was also applied to polymeric and disordered systems where it provides a natural solution to problems that arise when HAR is applied. The concept of fragmentation is closely related to the transferable aspherical atom model (TAAM) and allows insight into possible ways to improve TAAM. Hybrid approaches combining fragmentation with the transfer of atomic densities between chemically similar atoms have been tested. An efficient handling of intermolecular interactions was also introduced for calculations involving fragmentation. When applied in
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