ArticleIUCrJ2020
Hirshfeld atom like refinement with alternative electron density partitions.
Article in IUCrJ, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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22 citing papers in PubMed, 36 citations in OpenAlex.
- Insights into the mechanism, selectivity, solvent, and temperature effect in the Diels-Alder reactions of 2,5-bis(hydroxymethyl)furan and maleimides derivatives leading to anticancer norcantharimide derivatives: an MEDT study.Journal of molecular modeling · 2026Article
- Periodic Hirshfeld Atom Refinement.The journal of physical chemistry letters · 2026Article
- Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement.Structural dynamics (Melville, N.Y.) · 2025Article
- Inversion of the X-ray restrained wavefunction equations: a first step towards the development of exchange-correlation functionals based on X-ray data.Journal of applied crystallography · 2025Article
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- 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
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- Current developments and trends in quantum crystallography.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.Acta crystallographica. Section C, Structural chemistry · 2024Article
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- Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors.IUCrJ · 2024Article
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- Hirshfeld Atom Refinement of Metal-Organic Complexes: Treatment of Hydrogen Atoms Bonded to Transition Metals.The journal of physical chemistry. A · 2023Article
- Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement.IUCrJ · 2022Article
- Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound.IUCrJ · 2022Article
- Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions.IUCrJ · 2022Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Hirshfeld atom refinement is one of the most successful methods for the accurate determination of structural parameters for hydrogen atoms from X-ray diffraction data. This work introduces a generalization of the method [generalized atom refinement (GAR)], consisting of the application of various methods of partitioning electron density into atomic contributions. These were tested on three organic structures using the following partitions: Hirshfeld, iterative Hirshfeld, iterative stockholder, minimal basis iterative stockholder and Becke. The effects of partition choice were also compared with those caused by other factors such as quantum chemical methodology, basis set, representation of the crystal field and a combination of these factors. The differences between the partitions were small in terms of
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