Matches in SemOpenAlex for { <https://semopenalex.org/work/W2086738306> ?p ?o ?g. }
Showing items 1 to 90 of
90
with 100 items per page.
- W2086738306 endingPage "1588" @default.
- W2086738306 startingPage "1575" @default.
- W2086738306 abstract "Rare-events molecular dynamics techniques are used to study the interconversion between the two half-chair isomers of cyclohexene (C6H10), in a solvent modelled through a stochastic bath, in order to investigate dynamic solvent effects on the isomerization rate. Adopting the torsional angle around the C-C sigma bond opposite to the double bond as the reaction coordinate, we calculate the equilibrium distribution of this coordinate (using umbrella sampling), and estimate the isomerization rate, including the transmission coefficient κ. The paper also contains methodological developments. A variant of Andersen's stochastic collision method (canonical ensemble sampling) is developed for molecules with constraints: by resampling Cartesian velocities of a localized subgroup of atoms of the molecule and leaving all other atomic velocity components unchanged, one mimics the collision of a virtual gas molecule with a subpart of the molecule of interest. To evaluate the transmission coefficient κ, the initial conditions for trajectories ‘crossing the top’ are automatically generated during the run, using a biased potential to obtain the probability of being at the saddle point." @default.
- W2086738306 created "2016-06-24" @default.
- W2086738306 creator A5007739186 @default.
- W2086738306 creator A5077370111 @default.
- W2086738306 creator A5084574335 @default.
- W2086738306 date "1993-04-20" @default.
- W2086738306 modified "2023-09-27" @default.
- W2086738306 title "Kinetics of the geometric isomerization of cyclohexene in a stochastic bath" @default.
- W2086738306 cites W1972381997 @default.
- W2086738306 cites W1980058728 @default.
- W2086738306 cites W1984555416 @default.
- W2086738306 cites W2001793909 @default.
- W2086738306 cites W2008069039 @default.
- W2086738306 cites W2018403528 @default.
- W2086738306 cites W2018532993 @default.
- W2086738306 cites W2022231452 @default.
- W2086738306 cites W2022364929 @default.
- W2086738306 cites W2030111944 @default.
- W2086738306 cites W2031107710 @default.
- W2086738306 cites W2044266071 @default.
- W2086738306 cites W2078823941 @default.
- W2086738306 cites W2080598163 @default.
- W2086738306 cites W2087212232 @default.
- W2086738306 cites W2090569028 @default.
- W2086738306 cites W2146462263 @default.
- W2086738306 cites W2154286626 @default.
- W2086738306 cites W2328899820 @default.
- W2086738306 cites W2952078678 @default.
- W2086738306 cites W32371525 @default.
- W2086738306 doi "https://doi.org/10.1080/00268979300101021" @default.
- W2086738306 hasPublicationYear "1993" @default.
- W2086738306 type Work @default.
- W2086738306 sameAs 2086738306 @default.
- W2086738306 citedByCount "7" @default.
- W2086738306 countsByYear W20867383062013 @default.
- W2086738306 crossrefType "journal-article" @default.
- W2086738306 hasAuthorship W2086738306A5007739186 @default.
- W2086738306 hasAuthorship W2086738306A5077370111 @default.
- W2086738306 hasAuthorship W2086738306A5084574335 @default.
- W2086738306 hasConcept C121704057 @default.
- W2086738306 hasConcept C126661725 @default.
- W2086738306 hasConcept C147597530 @default.
- W2086738306 hasConcept C16038011 @default.
- W2086738306 hasConcept C161790260 @default.
- W2086738306 hasConcept C178790620 @default.
- W2086738306 hasConcept C185592680 @default.
- W2086738306 hasConcept C2524010 @default.
- W2086738306 hasConcept C2681867 @default.
- W2086738306 hasConcept C32909587 @default.
- W2086738306 hasConcept C33923547 @default.
- W2086738306 hasConcept C38652104 @default.
- W2086738306 hasConcept C41008148 @default.
- W2086738306 hasConcept C55493867 @default.
- W2086738306 hasConcept C59593255 @default.
- W2086738306 hasConceptScore W2086738306C121704057 @default.
- W2086738306 hasConceptScore W2086738306C126661725 @default.
- W2086738306 hasConceptScore W2086738306C147597530 @default.
- W2086738306 hasConceptScore W2086738306C16038011 @default.
- W2086738306 hasConceptScore W2086738306C161790260 @default.
- W2086738306 hasConceptScore W2086738306C178790620 @default.
- W2086738306 hasConceptScore W2086738306C185592680 @default.
- W2086738306 hasConceptScore W2086738306C2524010 @default.
- W2086738306 hasConceptScore W2086738306C2681867 @default.
- W2086738306 hasConceptScore W2086738306C32909587 @default.
- W2086738306 hasConceptScore W2086738306C33923547 @default.
- W2086738306 hasConceptScore W2086738306C38652104 @default.
- W2086738306 hasConceptScore W2086738306C41008148 @default.
- W2086738306 hasConceptScore W2086738306C55493867 @default.
- W2086738306 hasConceptScore W2086738306C59593255 @default.
- W2086738306 hasIssue "6" @default.
- W2086738306 hasLocation W20867383061 @default.
- W2086738306 hasOpenAccess W2086738306 @default.
- W2086738306 hasPrimaryLocation W20867383061 @default.
- W2086738306 hasRelatedWork W1978812960 @default.
- W2086738306 hasRelatedWork W2042541822 @default.
- W2086738306 hasRelatedWork W2063295693 @default.
- W2086738306 hasRelatedWork W2086738306 @default.
- W2086738306 hasRelatedWork W2101760773 @default.
- W2086738306 hasRelatedWork W2364615286 @default.
- W2086738306 hasRelatedWork W2618777919 @default.
- W2086738306 hasRelatedWork W3022999740 @default.
- W2086738306 hasRelatedWork W4200111196 @default.
- W2086738306 hasRelatedWork W46034739 @default.
- W2086738306 hasVolume "78" @default.
- W2086738306 isParatext "false" @default.
- W2086738306 isRetracted "false" @default.
- W2086738306 magId "2086738306" @default.
- W2086738306 workType "article" @default.