FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2085198303> ?p ?o ?g. }

• W2085198303 endingPage "393" @default.
• W2085198303 startingPage "383" @default.
• W2085198303 abstract "An approach is outlined for X-ray structure refinement using atomic density fragments obtained by Hirshfeld partitioning of quantum-mechanical density fragments. Results are presented for crystal structure refinements of urea and benzene using these `Hirshfeld atoms'. Using this procedure, the quantum-mechanical non-spherical electron density is taken into account in the structural model based on the conformation found in the crystal. Contrary to current consensus in structure refinement, the anisotropic displacement parameters of H atoms can be reproduced from neutron diffraction measurements simply from a least-squares fit using the Hirshfeld atoms derived from the BLYP level of theory and including a simple point-charge model to treat the crystal environment." @default.
• W2085198303 created "2016-06-24" @default.
• W2085198303 creator A5040821566 @default.
• W2085198303 creator A5071573502 @default.
• W2085198303 date "2008-04-18" @default.
• W2085198303 modified "2023-10-13" @default.
• W2085198303 title "X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations" @default.
• W2085198303 cites W1965341794 @default.
• W2085198303 cites W1970765720 @default.
• W2085198303 cites W1972420726 @default.
• W2085198303 cites W1984206255 @default.
• W2085198303 cites W1985583109 @default.
• W2085198303 cites W1987475864 @default.
• W2085198303 cites W2005051896 @default.
• W2085198303 cites W2005873002 @default.
• W2085198303 cites W2025558045 @default.
• W2085198303 cites W2026719325 @default.
• W2085198303 cites W2031281482 @default.
• W2085198303 cites W2032044264 @default.
• W2085198303 cites W2037308395 @default.
• W2085198303 cites W2038764332 @default.
• W2085198303 cites W2044841337 @default.
• W2085198303 cites W2048939476 @default.
• W2085198303 cites W2049501653 @default.
• W2085198303 cites W2054075912 @default.
• W2085198303 cites W2054564599 @default.
• W2085198303 cites W2069006374 @default.
• W2085198303 cites W2082731935 @default.
• W2085198303 cites W2111313944 @default.
• W2085198303 cites W2142775980 @default.
• W2085198303 cites W2161298053 @default.
• W2085198303 doi "https://doi.org/10.1107/s0108767308005709" @default.
• W2085198303 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18421128" @default.
• W2085198303 hasPublicationYear "2008" @default.
• W2085198303 type Work @default.
• W2085198303 sameAs 2085198303 @default.
• W2085198303 citedByCount "160" @default.
• W2085198303 countsByYear W20851983032012 @default.
• W2085198303 countsByYear W20851983032013 @default.
• W2085198303 countsByYear W20851983032014 @default.
• W2085198303 countsByYear W20851983032015 @default.
• W2085198303 countsByYear W20851983032016 @default.
• W2085198303 countsByYear W20851983032017 @default.
• W2085198303 countsByYear W20851983032018 @default.
• W2085198303 countsByYear W20851983032019 @default.
• W2085198303 countsByYear W20851983032020 @default.
• W2085198303 countsByYear W20851983032021 @default.
• W2085198303 countsByYear W20851983032022 @default.
• W2085198303 countsByYear W20851983032023 @default.
• W2085198303 crossrefType "journal-article" @default.
• W2085198303 hasAuthorship W2085198303A5040821566 @default.
• W2085198303 hasAuthorship W2085198303A5071573502 @default.
• W2085198303 hasConcept C115624301 @default.
• W2085198303 hasConcept C121332964 @default.
• W2085198303 hasConcept C125485243 @default.
• W2085198303 hasConcept C147120987 @default.
• W2085198303 hasConcept C147597530 @default.
• W2085198303 hasConcept C150708132 @default.
• W2085198303 hasConcept C152365726 @default.
• W2085198303 hasConcept C184779094 @default.
• W2085198303 hasConcept C185592680 @default.
• W2085198303 hasConcept C192562407 @default.
• W2085198303 hasConcept C199360897 @default.
• W2085198303 hasConcept C2781285689 @default.
• W2085198303 hasConcept C41008148 @default.
• W2085198303 hasConcept C41999313 @default.
• W2085198303 hasConcept C62520636 @default.
• W2085198303 hasConcept C73585123 @default.
• W2085198303 hasConcept C8010536 @default.
• W2085198303 hasConcept C84114770 @default.
• W2085198303 hasConcept C84947059 @default.
• W2085198303 hasConcept C85725439 @default.
• W2085198303 hasConceptScore W2085198303C115624301 @default.
• W2085198303 hasConceptScore W2085198303C121332964 @default.
• W2085198303 hasConceptScore W2085198303C125485243 @default.
• W2085198303 hasConceptScore W2085198303C147120987 @default.
• W2085198303 hasConceptScore W2085198303C147597530 @default.
• W2085198303 hasConceptScore W2085198303C150708132 @default.
• W2085198303 hasConceptScore W2085198303C152365726 @default.
• W2085198303 hasConceptScore W2085198303C184779094 @default.
• W2085198303 hasConceptScore W2085198303C185592680 @default.
• W2085198303 hasConceptScore W2085198303C192562407 @default.
• W2085198303 hasConceptScore W2085198303C199360897 @default.
• W2085198303 hasConceptScore W2085198303C2781285689 @default.
• W2085198303 hasConceptScore W2085198303C41008148 @default.
• W2085198303 hasConceptScore W2085198303C41999313 @default.
• W2085198303 hasConceptScore W2085198303C62520636 @default.
• W2085198303 hasConceptScore W2085198303C73585123 @default.
• W2085198303 hasConceptScore W2085198303C8010536 @default.
• W2085198303 hasConceptScore W2085198303C84114770 @default.
• W2085198303 hasConceptScore W2085198303C84947059 @default.
• W2085198303 hasConceptScore W2085198303C85725439 @default.
• W2085198303 hasIssue "3" @default.
• W2085198303 hasLocation W20851983031 @default.
• W2085198303 hasLocation W20851983032 @default.
• W2085198303 hasOpenAccess W2085198303 @default.
• W2085198303 hasPrimaryLocation W20851983031 @default.
• W2085198303 hasRelatedWork W1977713265 @default.

• next