Applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force de...
Applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force density fields. Chemical bonding and binding features in the crystal and dimer of 1,3-bis(2-hydroxyethyl)-6-methyluracil
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Chester: International Union of Crystallography
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English
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Chester: International Union of Crystallography
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This article accompanies the award of the Struchkov Prize to Robert Fayzullin. It is part of a collection of articles from the IUCr 2023 Congress in Melbourne, Australia, and commemorates the 75th anniversary of the IUCr. We considered it timely to test the applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic...
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Full title
Applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force density fields. Chemical bonding and binding features in the crystal and dimer of 1,3-bis(2-hydroxyethyl)-6-methyluracil
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TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_10478519
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_10478519
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E-ISSN
2052-2525
DOI
10.1107/S2052252523007108
