ArticleIUCrJ2022
Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions.
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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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
- Improving Polymeric Structures with Hirshfeld Atom Refinement: A Study on MOFs and COFs.ACS materials Au · 2025Article
- Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement.Structural dynamics (Melville, N.Y.) · 2025Article
- Code dependence of calculated crystalline electron densities. Possible lessons for quantum crystallography.IUCrJ · 2025Article
- Solid-state calculations for iterative refinement in quantum crystallography using the multipole model.IUCrJ · 2025Article
- The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster inJournal of applied crystallography · 2025Article
- Towards improved accuracy of Hirshfeld atom refinement with an alternative electron density partition.IUCrJ · 2025Article
- Article
- Current developments and trends in quantum crystallography.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Article
- Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors.IUCrJ · 2024Article
- Article
- IndiumJournal of applied crystallography · 2023Article
- Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound.IUCrJ · 2022Article
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3 authors.
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Abstract
Hirshfeld atom refinement (HAR) is an X-ray diffraction refinement method that, in numerous publications, has been shown to give H-atom bond lengths in close agreement with neutron diffraction derived values. Presented here is a first evaluation of an approach using densities derived from projector augmented wave (PAW) densities with three-dimensional periodic boundary conditions for HAR. The results show an improvement over refinements that neglect the crystal environment or treat it classically, while being on a par with non-periodic approximations for treating the solid-state environment quantum mechanically. A suite of functionals were evaluated for this purpose, showing that the SCAN and revSCAN functionals are most suited to these types of calculation.
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