Matches in SemOpenAlex for { <https://semopenalex.org/work/W2011913600> ?p ?o ?g. }
Showing items 1 to 84 of
84
with 100 items per page.
- W2011913600 endingPage "5485" @default.
- W2011913600 startingPage "5477" @default.
- W2011913600 abstract "In the present work we have studied the thermal isomerization process of polyacetylene (PA) from the trans-cisoid (TC) and cis-transoid (CT) forms to the trans-transoid (TT) form. We have used the molecular dynamics-modified neglect of diatomic overlap (MD-MNDO) method, which combines a molecular dynamics algorithm with the MNDO approximation. The thermal isomerization mechanism from TC-to-TT form is fully described. In our simulation, starting from the CT form in its ground state and heating the system up to T=450 K, there is no evidence of an isomerization process. However, a model, which simulate the subtraction of some charge from the double bonds of the PA chains, is able to give important insights into the isomerization mechanism from the CT to the TT form. This charge subtraction is essential to induce a CT-to-TC local transformation followed by the TC-to-TT isomerization." @default.
- W2011913600 created "2016-06-24" @default.
- W2011913600 creator A5016699836 @default.
- W2011913600 creator A5039549940 @default.
- W2011913600 creator A5044417366 @default.
- W2011913600 date "1993-04-01" @default.
- W2011913600 modified "2023-09-25" @default.
- W2011913600 title "Molecular dynamics‐modified neglect of diatomic overlap study of the thermal isomerization mechanism from <i>cis</i> to <i>trans</i> form in polyacetylene" @default.
- W2011913600 cites W1769725776 @default.
- W2011913600 cites W1958949860 @default.
- W2011913600 cites W1964009046 @default.
- W2011913600 cites W1976106600 @default.
- W2011913600 cites W1978733120 @default.
- W2011913600 cites W1981953932 @default.
- W2011913600 cites W1986678745 @default.
- W2011913600 cites W1995302367 @default.
- W2011913600 cites W1998327161 @default.
- W2011913600 cites W2046001409 @default.
- W2011913600 cites W2050997427 @default.
- W2011913600 cites W2089118354 @default.
- W2011913600 cites W2146462263 @default.
- W2011913600 cites W2313667314 @default.
- W2011913600 doi "https://doi.org/10.1063/1.464897" @default.
- W2011913600 hasPublicationYear "1993" @default.
- W2011913600 type Work @default.
- W2011913600 sameAs 2011913600 @default.
- W2011913600 citedByCount "2" @default.
- W2011913600 crossrefType "journal-article" @default.
- W2011913600 hasAuthorship W2011913600A5016699836 @default.
- W2011913600 hasAuthorship W2011913600A5039549940 @default.
- W2011913600 hasAuthorship W2011913600A5044417366 @default.
- W2011913600 hasConcept C111806078 @default.
- W2011913600 hasConcept C121332964 @default.
- W2011913600 hasConcept C126661725 @default.
- W2011913600 hasConcept C147597530 @default.
- W2011913600 hasConcept C159467904 @default.
- W2011913600 hasConcept C161790260 @default.
- W2011913600 hasConcept C178790620 @default.
- W2011913600 hasConcept C185592680 @default.
- W2011913600 hasConcept C204530211 @default.
- W2011913600 hasConcept C2775988048 @default.
- W2011913600 hasConcept C2778153843 @default.
- W2011913600 hasConcept C32909587 @default.
- W2011913600 hasConcept C521977710 @default.
- W2011913600 hasConcept C59593255 @default.
- W2011913600 hasConcept C75473681 @default.
- W2011913600 hasConcept C97355855 @default.
- W2011913600 hasConceptScore W2011913600C111806078 @default.
- W2011913600 hasConceptScore W2011913600C121332964 @default.
- W2011913600 hasConceptScore W2011913600C126661725 @default.
- W2011913600 hasConceptScore W2011913600C147597530 @default.
- W2011913600 hasConceptScore W2011913600C159467904 @default.
- W2011913600 hasConceptScore W2011913600C161790260 @default.
- W2011913600 hasConceptScore W2011913600C178790620 @default.
- W2011913600 hasConceptScore W2011913600C185592680 @default.
- W2011913600 hasConceptScore W2011913600C204530211 @default.
- W2011913600 hasConceptScore W2011913600C2775988048 @default.
- W2011913600 hasConceptScore W2011913600C2778153843 @default.
- W2011913600 hasConceptScore W2011913600C32909587 @default.
- W2011913600 hasConceptScore W2011913600C521977710 @default.
- W2011913600 hasConceptScore W2011913600C59593255 @default.
- W2011913600 hasConceptScore W2011913600C75473681 @default.
- W2011913600 hasConceptScore W2011913600C97355855 @default.
- W2011913600 hasIssue "7" @default.
- W2011913600 hasLocation W20119136001 @default.
- W2011913600 hasOpenAccess W2011913600 @default.
- W2011913600 hasPrimaryLocation W20119136001 @default.
- W2011913600 hasRelatedWork W1965227126 @default.
- W2011913600 hasRelatedWork W1976419799 @default.
- W2011913600 hasRelatedWork W1977372055 @default.
- W2011913600 hasRelatedWork W1982282002 @default.
- W2011913600 hasRelatedWork W1994306192 @default.
- W2011913600 hasRelatedWork W2011913600 @default.
- W2011913600 hasRelatedWork W2089665950 @default.
- W2011913600 hasRelatedWork W2094668008 @default.
- W2011913600 hasRelatedWork W2314625737 @default.
- W2011913600 hasRelatedWork W2481107627 @default.
- W2011913600 hasVolume "98" @default.
- W2011913600 isParatext "false" @default.
- W2011913600 isRetracted "false" @default.
- W2011913600 magId "2011913600" @default.
- W2011913600 workType "article" @default.