Matches in SemOpenAlex for { <https://semopenalex.org/work/W2085476315> ?p ?o ?g. }
Showing items 1 to 98 of
98
with 100 items per page.
- W2085476315 endingPage "244" @default.
- W2085476315 startingPage "239" @default.
- W2085476315 abstract "A combined AM1/MM3 method for computations in organic chemistry has been implemented and applied to the study of Diels–Alder reactions using the localised self-consistent field approach. In the case of acrylic esters, we show that the O–R bond is adequate for separating the quantum and classical moieties. Results for the reaction-energy profile, Lewis-acid catalytic effect and diastereofacial selectivity are presented. The agreement with full quantum computations is in general good. In addition, we show that AM1/MM3 computations overcome the well-known deficiencies of semi-empirical core–core repulsion functions." @default.
- W2085476315 created "2016-06-24" @default.
- W2085476315 creator A5019694657 @default.
- W2085476315 creator A5022932849 @default.
- W2085476315 creator A5037149895 @default.
- W2085476315 creator A5068855400 @default.
- W2085476315 date "1998-11-01" @default.
- W2085476315 modified "2023-10-16" @default.
- W2085476315 title "Combined AM1/MM3 computations on organic systems: the Diels–Alder reaction as a test case" @default.
- W2085476315 cites W1515907215 @default.
- W2085476315 cites W1975851165 @default.
- W2085476315 cites W1981079408 @default.
- W2085476315 cites W1993609611 @default.
- W2085476315 cites W1995847703 @default.
- W2085476315 cites W2014767176 @default.
- W2085476315 cites W2018441033 @default.
- W2085476315 cites W2040594192 @default.
- W2085476315 cites W2053427731 @default.
- W2085476315 cites W2073719937 @default.
- W2085476315 cites W2075975613 @default.
- W2085476315 cites W2077973224 @default.
- W2085476315 cites W2079458939 @default.
- W2085476315 cites W2086299469 @default.
- W2085476315 cites W2094941054 @default.
- W2085476315 cites W2095343700 @default.
- W2085476315 cites W2119511850 @default.
- W2085476315 cites W2133621311 @default.
- W2085476315 cites W2321181138 @default.
- W2085476315 cites W4244195823 @default.
- W2085476315 cites W4247315033 @default.
- W2085476315 doi "https://doi.org/10.1016/s0009-2614(98)01033-1" @default.
- W2085476315 hasPublicationYear "1998" @default.
- W2085476315 type Work @default.
- W2085476315 sameAs 2085476315 @default.
- W2085476315 citedByCount "6" @default.
- W2085476315 countsByYear W20854763152014 @default.
- W2085476315 crossrefType "journal-article" @default.
- W2085476315 hasAuthorship W2085476315A5019694657 @default.
- W2085476315 hasAuthorship W2085476315A5022932849 @default.
- W2085476315 hasAuthorship W2085476315A5037149895 @default.
- W2085476315 hasAuthorship W2085476315A5068855400 @default.
- W2085476315 hasConcept C11413529 @default.
- W2085476315 hasConcept C118792377 @default.
- W2085476315 hasConcept C121332964 @default.
- W2085476315 hasConcept C147597530 @default.
- W2085476315 hasConcept C161790260 @default.
- W2085476315 hasConcept C163638829 @default.
- W2085476315 hasConcept C178790620 @default.
- W2085476315 hasConcept C185592680 @default.
- W2085476315 hasConcept C22994065 @default.
- W2085476315 hasConcept C2779940776 @default.
- W2085476315 hasConcept C2991951333 @default.
- W2085476315 hasConcept C32909587 @default.
- W2085476315 hasConcept C41008148 @default.
- W2085476315 hasConcept C45374587 @default.
- W2085476315 hasConcept C58053490 @default.
- W2085476315 hasConcept C62520636 @default.
- W2085476315 hasConcept C65024703 @default.
- W2085476315 hasConcept C84114770 @default.
- W2085476315 hasConceptScore W2085476315C11413529 @default.
- W2085476315 hasConceptScore W2085476315C118792377 @default.
- W2085476315 hasConceptScore W2085476315C121332964 @default.
- W2085476315 hasConceptScore W2085476315C147597530 @default.
- W2085476315 hasConceptScore W2085476315C161790260 @default.
- W2085476315 hasConceptScore W2085476315C163638829 @default.
- W2085476315 hasConceptScore W2085476315C178790620 @default.
- W2085476315 hasConceptScore W2085476315C185592680 @default.
- W2085476315 hasConceptScore W2085476315C22994065 @default.
- W2085476315 hasConceptScore W2085476315C2779940776 @default.
- W2085476315 hasConceptScore W2085476315C2991951333 @default.
- W2085476315 hasConceptScore W2085476315C32909587 @default.
- W2085476315 hasConceptScore W2085476315C41008148 @default.
- W2085476315 hasConceptScore W2085476315C45374587 @default.
- W2085476315 hasConceptScore W2085476315C58053490 @default.
- W2085476315 hasConceptScore W2085476315C62520636 @default.
- W2085476315 hasConceptScore W2085476315C65024703 @default.
- W2085476315 hasConceptScore W2085476315C84114770 @default.
- W2085476315 hasIssue "3-4" @default.
- W2085476315 hasLocation W20854763151 @default.
- W2085476315 hasOpenAccess W2085476315 @default.
- W2085476315 hasPrimaryLocation W20854763151 @default.
- W2085476315 hasRelatedWork W1986165115 @default.
- W2085476315 hasRelatedWork W2322190214 @default.
- W2085476315 hasRelatedWork W2366490087 @default.
- W2085476315 hasRelatedWork W2625257493 @default.
- W2085476315 hasRelatedWork W3023937442 @default.
- W2085476315 hasRelatedWork W3084738377 @default.
- W2085476315 hasRelatedWork W3167390665 @default.
- W2085476315 hasRelatedWork W3200145144 @default.
- W2085476315 hasRelatedWork W4319604701 @default.
- W2085476315 hasRelatedWork W4362522271 @default.
- W2085476315 hasVolume "296" @default.
- W2085476315 isParatext "false" @default.
- W2085476315 isRetracted "false" @default.
- W2085476315 magId "2085476315" @default.
- W2085476315 workType "article" @default.