ArticleStructural dynamics (Melville, N.Y.)2025
Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement.
Article in Structural dynamics (Melville, N.Y.), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 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
- Alkali metal cation effects for rapid C-H activation by iron(0) complexes.Chemical science · 2026Article
- Periodic Hirshfeld Atom Refinement.The journal of physical chemistry letters · 2026Article
- SISYPHOS: An automatic procedure for the serial refinement of single-crystal diffraction data in Olex2.Structural dynamics (Melville, N.Y.) · 2025Article
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Authors and funding
3 authors.
Funding
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Abstract
This study systematically investigates the influence of various parameters of the wavefunction calculation during Hirshfeld atom refinement (HAR). We aim to address the lack of consensus in the literature and conflicting information on a generally recommended procedure. A set of amino acid test structures, known for their immense biochemical importance and unimpeachable experimental data quality, was employed to ensure reliable results, unbiased by the question of insufficient diffraction data quality. A comprehensive permutation of refinement parameters was conducted to avoid overlooking potential influences, resulting in 2496 structure refinements per amino acid. Applying a solvent model systematically improved refinement results compared to gas-phase calculations. Additionally, it was observed that the pure Hartree-Fock method outperforms all tested density functional theory methods across all structures in this test set of polar-organic molecules. These findings underscore the importance of carefully considering the level of theory applied in HAR and offer an overview of the performance of various methods and parameters.
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Registered trials
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