FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2151242798> ?p ?o ?g. }

• W2151242798 endingPage "84" @default.
• W2151242798 startingPage "74" @default.
• W2151242798 abstract "We present a sequential QM/MM study of the gas-liquid chemical shifts of water. Extensive quantum chemical calculations using density functional theory have been performed for structures of liquid water generated by Monte Carlo and Molecular Dynamic simulations. The dependence of the chemical shifts on the empirical potential used in the simulations, on the cluster size and on the functional chosen for the quantum chemical calculations were analyzed. The results after correcting for basis set superposition errors are in good agreement with the experimental data, showing that a simple empirical potential associated to an appropriate functional is able to describe the chemical shifts. All results presented here are statistically converged." @default.
• W2151242798 created "2016-06-24" @default.
• W2151242798 creator A5006860886 @default.
• W2151242798 creator A5042203557 @default.
• W2151242798 creator A5049694823 @default.
• W2151242798 creator A5075221754 @default.
• W2151242798 date "2007-01-01" @default.
• W2151242798 modified "2023-09-30" @default.
• W2151242798 title "Isotropic and anisotropic NMR chemical shifts in liquid water: a sequential QM/MM study" @default.
• W2151242798 cites W1573051457 @default.
• W2151242798 cites W1590066451 @default.
• W2151242798 cites W2025984244 @default.
• W2151242798 cites W2044573796 @default.
• W2151242798 cites W2064262385 @default.
• W2151242798 cites W625272620 @default.
• W2151242798 doi "https://doi.org/10.1590/s0103-50532007000100008" @default.
• W2151242798 hasPublicationYear "2007" @default.
• W2151242798 type Work @default.
• W2151242798 sameAs 2151242798 @default.
• W2151242798 citedByCount "24" @default.
• W2151242798 countsByYear W21512427982012 @default.
• W2151242798 countsByYear W21512427982013 @default.
• W2151242798 countsByYear W21512427982014 @default.
• W2151242798 countsByYear W21512427982016 @default.
• W2151242798 countsByYear W21512427982017 @default.
• W2151242798 countsByYear W21512427982018 @default.
• W2151242798 countsByYear W21512427982019 @default.
• W2151242798 countsByYear W21512427982023 @default.
• W2151242798 crossrefType "journal-article" @default.
• W2151242798 hasAuthorship W2151242798A5006860886 @default.
• W2151242798 hasAuthorship W2151242798A5042203557 @default.
• W2151242798 hasAuthorship W2151242798A5049694823 @default.
• W2151242798 hasAuthorship W2151242798A5075221754 @default.
• W2151242798 hasBestOaLocation W21512427981 @default.
• W2151242798 hasConcept C105795698 @default.
• W2151242798 hasConcept C111429119 @default.
• W2151242798 hasConcept C121332964 @default.
• W2151242798 hasConcept C121864883 @default.
• W2151242798 hasConcept C147597530 @default.
• W2151242798 hasConcept C147789679 @default.
• W2151242798 hasConcept C152365726 @default.
• W2151242798 hasConcept C178790620 @default.
• W2151242798 hasConcept C184050105 @default.
• W2151242798 hasConcept C185592680 @default.
• W2151242798 hasConcept C19499675 @default.
• W2151242798 hasConcept C19637589 @default.
• W2151242798 hasConcept C22994065 @default.
• W2151242798 hasConcept C27753989 @default.
• W2151242798 hasConcept C2989277613 @default.
• W2151242798 hasConcept C2991951333 @default.
• W2151242798 hasConcept C32909587 @default.
• W2151242798 hasConcept C33923547 @default.
• W2151242798 hasConcept C59593255 @default.
• W2151242798 hasConcept C62520636 @default.
• W2151242798 hasConcept C65956243 @default.
• W2151242798 hasConcept C85725439 @default.
• W2151242798 hasConcept C93275456 @default.
• W2151242798 hasConcept C97355855 @default.
• W2151242798 hasConceptScore W2151242798C105795698 @default.
• W2151242798 hasConceptScore W2151242798C111429119 @default.
• W2151242798 hasConceptScore W2151242798C121332964 @default.
• W2151242798 hasConceptScore W2151242798C121864883 @default.
• W2151242798 hasConceptScore W2151242798C147597530 @default.
• W2151242798 hasConceptScore W2151242798C147789679 @default.
• W2151242798 hasConceptScore W2151242798C152365726 @default.
• W2151242798 hasConceptScore W2151242798C178790620 @default.
• W2151242798 hasConceptScore W2151242798C184050105 @default.
• W2151242798 hasConceptScore W2151242798C185592680 @default.
• W2151242798 hasConceptScore W2151242798C19499675 @default.
• W2151242798 hasConceptScore W2151242798C19637589 @default.
• W2151242798 hasConceptScore W2151242798C22994065 @default.
• W2151242798 hasConceptScore W2151242798C27753989 @default.
• W2151242798 hasConceptScore W2151242798C2989277613 @default.
• W2151242798 hasConceptScore W2151242798C2991951333 @default.
• W2151242798 hasConceptScore W2151242798C32909587 @default.
• W2151242798 hasConceptScore W2151242798C33923547 @default.
• W2151242798 hasConceptScore W2151242798C59593255 @default.
• W2151242798 hasConceptScore W2151242798C62520636 @default.
• W2151242798 hasConceptScore W2151242798C65956243 @default.
• W2151242798 hasConceptScore W2151242798C85725439 @default.
• W2151242798 hasConceptScore W2151242798C93275456 @default.
• W2151242798 hasConceptScore W2151242798C97355855 @default.
• W2151242798 hasIssue "1" @default.
• W2151242798 hasLocation W21512427981 @default.
• W2151242798 hasOpenAccess W2151242798 @default.
• W2151242798 hasPrimaryLocation W21512427981 @default.
• W2151242798 hasRelatedWork W1779262232 @default.
• W2151242798 hasRelatedWork W2073924411 @default.
• W2151242798 hasRelatedWork W2082062282 @default.
• W2151242798 hasRelatedWork W2101527724 @default.
• W2151242798 hasRelatedWork W2148940006 @default.
• W2151242798 hasRelatedWork W2151242798 @default.
• W2151242798 hasRelatedWork W2789243343 @default.
• W2151242798 hasRelatedWork W3156424397 @default.
• W2151242798 hasRelatedWork W4307336155 @default.
• W2151242798 hasRelatedWork W4322626745 @default.
• W2151242798 hasVolume "18" @default.
• W2151242798 isParatext "false" @default.

• next