Fragmentation and transferability in Hirshfeld atom refinement
Fragmentation and transferability in Hirshfeld atom refinement
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Full title
Author / Creator
Publisher
England: International Union of Crystallography
Journal title
Language
English
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Publisher
England: International Union of Crystallography
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Scope and Contents
Contents
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...
Alternative Titles
Full title
Fragmentation and transferability in Hirshfeld atom refinement
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TN_cdi_doaj_primary_oai_doaj_org_article_5d2277607de848af98b1448263395aab
Permalink
https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_5d2277607de848af98b1448263395aab
Other Identifiers
ISSN
2052-2525
E-ISSN
2052-2525
DOI
10.1107/S2052252522000690
