ArticleJournal of applied crystallography2023
Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time-accuracy trade-off.
Article in Journal of applied crystallography, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed.
- Hydride and Seek: Comparing Crystallographic Hydride Placement Techniques with an Open-Shell Cobalt Complex.ACS central science · 2026Article
- Linear-scaling aspherical crystallographic refinement of proteins: a case study for crambin and rubredoxin.IUCrJ · 2026Article
- Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement.Structural dynamics (Melville, N.Y.) · 2025Article
- Benchmarking 3D-ΔPDF analysis using in-house X-ray sources.Acta crystallographica. Section A, Foundations and advances · 2025Article
- Multipolar model and Hirshfeld atom refinement of tetraaquabis(hydrogenmaleato)iron(II).Acta crystallographica Section B, Structural science, crystal engineering and materials · 2025Article
- The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster inJournal of applied crystallography · 2025Article
- Experimental Spin State Determination of Iron(II) Complexes by Hirshfeld Atom Refinement.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
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- Towards expansion of the MATTS data bank with heavier elements: the influence of the wavefunction basis set on the multipole model derived from the wavefunction.Journal of applied crystallography · 2024Article
- Synthesis, non-spherical structure refinement and Hirshfeld surface analysis of racemic 2,2'-diisobut-oxy-1,1'-bi-naphthalene.Acta crystallographica. Section E, Crystallographic communications · 2024Article
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- Article
- Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors.IUCrJ · 2024Article
- Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions inJournal of applied crystallography · 2024Article
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4 authors.
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Abstract
Aspherical atom refinement is the key to achieving accurate structure models, displacement parameters, hydrogen-bond lengths and analysis of weak interactions, amongst other examples. There are various quantum crystallographic methods to perform aspherical atom refinement, including Hirshfeld atom refinement (HAR) and transferable aspherical atom model (TAAM) refinement. Both HAR and TAAM have their limitations and advantages, the former being more accurate and the latter being faster. With the advent of non-spherical atoms in
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