Matches in SemOpenAlex for { <https://semopenalex.org/work/W2908073721> ?p ?o ?g. }
- W2908073721 endingPage "921" @default.
- W2908073721 startingPage "916" @default.
- W2908073721 abstract "We describe a practical algorithm for calculating NBO-based “resonance natural bond orbitals” (RNBOs) that can accurately describe the localized bond shifts of a reactive chemical process. Unlike conventional NBOs, the RNBOs bear no fixed relationship to a particular Lewis-structural bonding pattern but derive instead from the natural resonance theory (NRT)-based manifold of all bonding patterns that contribute significantly to resonance mixing (and associated multichannel reactivity) at a chosen point of the potential energy surface. The RNBOs typically retain familiar localized Lewis-structural character for stable near-equilibrium species, yet they freely adopt multicenter character as required to satisfy Pople’s prerequisite that no allowed computational basis set should be inherently biased toward a particular nuclear arrangement or bonding pattern. A simple numerical application to intramolecular Claisen rearrangement demonstrates the computational and conceptual advantages of describing reactive bond-shifts with RNBOs rather than other conventional NBO- or MO-based expansion sets." @default.
- W2908073721 created "2019-01-11" @default.
- W2908073721 creator A5028194420 @default.
- W2908073721 creator A5054207606 @default.
- W2908073721 date "2019-01-06" @default.
- W2908073721 modified "2023-09-30" @default.
- W2908073721 title "Resonance Natural Bond Orbitals: Efficient Semilocalized Orbitals for Computing and Visualizing Reactive Chemical Processes" @default.
- W2908073721 cites W1593099860 @default.
- W2908073721 cites W1698810786 @default.
- W2908073721 cites W1830377989 @default.
- W2908073721 cites W1981670174 @default.
- W2908073721 cites W1984599229 @default.
- W2908073721 cites W1993383767 @default.
- W2908073721 cites W1999440372 @default.
- W2908073721 cites W2002194503 @default.
- W2908073721 cites W2005449796 @default.
- W2908073721 cites W2014015984 @default.
- W2908073721 cites W2015115007 @default.
- W2908073721 cites W2037481719 @default.
- W2908073721 cites W2040134477 @default.
- W2908073721 cites W2040603620 @default.
- W2908073721 cites W2042008904 @default.
- W2908073721 cites W2045102032 @default.
- W2908073721 cites W2057460345 @default.
- W2908073721 cites W2064453892 @default.
- W2908073721 cites W2077307412 @default.
- W2908073721 cites W2085966856 @default.
- W2908073721 cites W2090765455 @default.
- W2908073721 cites W2105564187 @default.
- W2908073721 cites W2106424251 @default.
- W2908073721 cites W2116256880 @default.
- W2908073721 cites W2117813821 @default.
- W2908073721 cites W2125122393 @default.
- W2908073721 cites W2125985071 @default.
- W2908073721 cites W2129414019 @default.
- W2908073721 cites W2143271000 @default.
- W2908073721 cites W2323546684 @default.
- W2908073721 cites W2398056652 @default.
- W2908073721 cites W2471170444 @default.
- W2908073721 cites W2487509914 @default.
- W2908073721 cites W2604686222 @default.
- W2908073721 cites W2766020088 @default.
- W2908073721 cites W2769538243 @default.
- W2908073721 cites W2796808283 @default.
- W2908073721 cites W2887281702 @default.
- W2908073721 cites W4205797238 @default.
- W2908073721 cites W85373365 @default.
- W2908073721 doi "https://doi.org/10.1021/acs.jctc.8b00948" @default.
- W2908073721 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30612430" @default.
- W2908073721 hasPublicationYear "2019" @default.
- W2908073721 type Work @default.
- W2908073721 sameAs 2908073721 @default.
- W2908073721 citedByCount "12" @default.
- W2908073721 countsByYear W29080737212019 @default.
- W2908073721 countsByYear W29080737212020 @default.
- W2908073721 countsByYear W29080737212021 @default.
- W2908073721 countsByYear W29080737212022 @default.
- W2908073721 countsByYear W29080737212023 @default.
- W2908073721 crossrefType "journal-article" @default.
- W2908073721 hasAuthorship W2908073721A5028194420 @default.
- W2908073721 hasAuthorship W2908073721A5054207606 @default.
- W2908073721 hasConcept C121332964 @default.
- W2908073721 hasConcept C130188946 @default.
- W2908073721 hasConcept C139210041 @default.
- W2908073721 hasConcept C147120987 @default.
- W2908073721 hasConcept C147597530 @default.
- W2908073721 hasConcept C152365726 @default.
- W2908073721 hasConcept C159467904 @default.
- W2908073721 hasConcept C184779094 @default.
- W2908073721 hasConcept C185592680 @default.
- W2908073721 hasConcept C189394030 @default.
- W2908073721 hasConcept C41008148 @default.
- W2908073721 hasConcept C62520636 @default.
- W2908073721 hasConcept C65956243 @default.
- W2908073721 hasConcept C71240020 @default.
- W2908073721 hasConcept C75079739 @default.
- W2908073721 hasConceptScore W2908073721C121332964 @default.
- W2908073721 hasConceptScore W2908073721C130188946 @default.
- W2908073721 hasConceptScore W2908073721C139210041 @default.
- W2908073721 hasConceptScore W2908073721C147120987 @default.
- W2908073721 hasConceptScore W2908073721C147597530 @default.
- W2908073721 hasConceptScore W2908073721C152365726 @default.
- W2908073721 hasConceptScore W2908073721C159467904 @default.
- W2908073721 hasConceptScore W2908073721C184779094 @default.
- W2908073721 hasConceptScore W2908073721C185592680 @default.
- W2908073721 hasConceptScore W2908073721C189394030 @default.
- W2908073721 hasConceptScore W2908073721C41008148 @default.
- W2908073721 hasConceptScore W2908073721C62520636 @default.
- W2908073721 hasConceptScore W2908073721C65956243 @default.
- W2908073721 hasConceptScore W2908073721C71240020 @default.
- W2908073721 hasConceptScore W2908073721C75079739 @default.
- W2908073721 hasIssue "2" @default.
- W2908073721 hasLocation W29080737211 @default.
- W2908073721 hasLocation W29080737212 @default.
- W2908073721 hasOpenAccess W2908073721 @default.
- W2908073721 hasPrimaryLocation W29080737211 @default.
- W2908073721 hasRelatedWork W1978211422 @default.
- W2908073721 hasRelatedWork W1991124009 @default.