FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2080932011> ?p ?o ?g. }

• W2080932011 endingPage "8800" @default.
• W2080932011 startingPage "8793" @default.
• W2080932011 abstract "Our recently developed method for the calculation of indirect nuclear spin–spin coupling constants is studied in more detail. For the couplings between nuclei other than N, O, and F (which have lone pairs) the method yields very reliable results. The results for 1J(Si–H) couplings are presented and their dependence on the basis set quality is analyzed. Also, 2J(H–H) and 1J(X–H) couplings (X=C, Si, Ge, Sn) in XH4 molecules are presented and the relativistic effects on 1J(X–H) are discussed. The limitations of the method, which is based on density functional theory, are connected with the inability of the present LDA and GGA exchange-correlation functionals to describe properly the spin-perturbations (through the Fermi-contact mechanism) on atoms to the right of the periodic table (containing lone pairs). However, the deviations from experiment of the calculated couplings for such nuclei are systematic, at least for one-bond couplings, and therefore these calculated couplings should still be useful for NMR structure determinations." @default.
• W2080932011 created "2016-06-24" @default.
• W2080932011 creator A5020053333 @default.
• W2080932011 creator A5080199946 @default.
• W2080932011 creator A5090659055 @default.
• W2080932011 date "1996-11-15" @default.
• W2080932011 modified "2023-10-16" @default.
• W2080932011 title "Nuclear magnetic resonance spin–spin coupling constants from density functional theory: Problems and results" @default.
• W2080932011 cites W1966902348 @default.
• W2080932011 cites W1972398864 @default.
• W2080932011 cites W1973554253 @default.
• W2080932011 cites W1975832149 @default.
• W2080932011 cites W1984647397 @default.
• W2080932011 cites W1984769451 @default.
• W2080932011 cites W1991125669 @default.
• W2080932011 cites W2003585036 @default.
• W2080932011 cites W2009802469 @default.
• W2080932011 cites W2011049879 @default.
• W2080932011 cites W2017357902 @default.
• W2080932011 cites W2030687437 @default.
• W2080932011 cites W2034812398 @default.
• W2080932011 cites W2037256981 @default.
• W2080932011 cites W2038533471 @default.
• W2080932011 cites W2043950465 @default.
• W2080932011 cites W2046379387 @default.
• W2080932011 cites W2049079467 @default.
• W2080932011 cites W2051041778 @default.
• W2080932011 cites W2055737140 @default.
• W2080932011 cites W2080357481 @default.
• W2080932011 cites W2083213277 @default.
• W2080932011 cites W2086957099 @default.
• W2080932011 cites W2090135568 @default.
• W2080932011 cites W2151481355 @default.
• W2080932011 cites W2169174048 @default.
• W2080932011 cites W2327425278 @default.
• W2080932011 cites W3206606417 @default.
• W2080932011 doi "https://doi.org/10.1063/1.472658" @default.
• W2080932011 hasPublicationYear "1996" @default.
• W2080932011 type Work @default.
• W2080932011 sameAs 2080932011 @default.
• W2080932011 citedByCount "147" @default.
• W2080932011 countsByYear W20809320112012 @default.
• W2080932011 countsByYear W20809320112013 @default.
• W2080932011 countsByYear W20809320112014 @default.
• W2080932011 countsByYear W20809320112015 @default.
• W2080932011 countsByYear W20809320112016 @default.
• W2080932011 countsByYear W20809320112017 @default.
• W2080932011 countsByYear W20809320112018 @default.
• W2080932011 countsByYear W20809320112019 @default.
• W2080932011 countsByYear W20809320112020 @default.
• W2080932011 countsByYear W20809320112021 @default.
• W2080932011 countsByYear W20809320112022 @default.
• W2080932011 countsByYear W20809320112023 @default.
• W2080932011 crossrefType "journal-article" @default.
• W2080932011 hasAuthorship W2080932011A5020053333 @default.
• W2080932011 hasAuthorship W2080932011A5080199946 @default.
• W2080932011 hasAuthorship W2080932011A5090659055 @default.
• W2080932011 hasConcept C108192451 @default.
• W2080932011 hasConcept C121332964 @default.
• W2080932011 hasConcept C131538251 @default.
• W2080932011 hasConcept C131584629 @default.
• W2080932011 hasConcept C139210041 @default.
• W2080932011 hasConcept C147597530 @default.
• W2080932011 hasConcept C152365726 @default.
• W2080932011 hasConcept C183276030 @default.
• W2080932011 hasConcept C184779094 @default.
• W2080932011 hasConcept C185592680 @default.
• W2080932011 hasConcept C186769553 @default.
• W2080932011 hasConcept C191897082 @default.
• W2080932011 hasConcept C192562407 @default.
• W2080932011 hasConcept C26873012 @default.
• W2080932011 hasConcept C32909587 @default.
• W2080932011 hasConcept C41999313 @default.
• W2080932011 hasConcept C42704618 @default.
• W2080932011 hasConcept C46000676 @default.
• W2080932011 hasConcept C62520636 @default.
• W2080932011 hasConcept C97355855 @default.
• W2080932011 hasConceptScore W2080932011C108192451 @default.
• W2080932011 hasConceptScore W2080932011C121332964 @default.
• W2080932011 hasConceptScore W2080932011C131538251 @default.
• W2080932011 hasConceptScore W2080932011C131584629 @default.
• W2080932011 hasConceptScore W2080932011C139210041 @default.
• W2080932011 hasConceptScore W2080932011C147597530 @default.
• W2080932011 hasConceptScore W2080932011C152365726 @default.
• W2080932011 hasConceptScore W2080932011C183276030 @default.
• W2080932011 hasConceptScore W2080932011C184779094 @default.
• W2080932011 hasConceptScore W2080932011C185592680 @default.
• W2080932011 hasConceptScore W2080932011C186769553 @default.
• W2080932011 hasConceptScore W2080932011C191897082 @default.
• W2080932011 hasConceptScore W2080932011C192562407 @default.
• W2080932011 hasConceptScore W2080932011C26873012 @default.
• W2080932011 hasConceptScore W2080932011C32909587 @default.
• W2080932011 hasConceptScore W2080932011C41999313 @default.
• W2080932011 hasConceptScore W2080932011C42704618 @default.
• W2080932011 hasConceptScore W2080932011C46000676 @default.
• W2080932011 hasConceptScore W2080932011C62520636 @default.
• W2080932011 hasConceptScore W2080932011C97355855 @default.
• W2080932011 hasIssue "19" @default.

• next