FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2022223739> ?p ?o ?g. }

• W2022223739 endingPage "4730" @default.
• W2022223739 startingPage "4726" @default.
• W2022223739 abstract "An application of the coupled reference interaction site model (RISM)/simulation methodology to the calculation of the potential of mean force (PMF) curve in aqueous solution for the identity nucleophilic substitution reaction Cl- + CH3Cl is performed. The free energy of activation is calculated to be 27.1 kcal/mol which compares very well with the experimentally determined barrier height of 26.6 kcal/mol. Furthermore, the calculated PMF is almost superimposed with that previously calculated using the computationally rigorous Monte Carlo with importance sampling method (Chandrasekhar, J.; Smith, S. F.; Jorgensen, W. L. J. Am. Chem. Soc. 1985, 107, 154). Using the calculated PMF, a crude estimate of the solvated kinetic transmission coefficient also compares well with that of previous more accurate simulations. These results indicate that the coupled RISM/simulation method provides a cost-effective methodology for studying reactions in solution." @default.
• W2022223739 created "2016-06-24" @default.
• W2022223739 creator A5006553169 @default.
• W2022223739 creator A5026596166 @default.
• W2022223739 date "2005-02-09" @default.
• W2022223739 modified "2023-09-29" @default.
• W2022223739 title "A Coupled Reference Interaction Site Model/Molecular Dynamics Study of the Potential of Mean Force Curve of the S_N2 Cl^- + CH₃Cl Reaction in Water" @default.
• W2022223739 cites W1963628247 @default.
• W2022223739 cites W1968849022 @default.
• W2022223739 cites W1973358197 @default.
• W2022223739 cites W1977375323 @default.
• W2022223739 cites W1979069290 @default.
• W2022223739 cites W1981423849 @default.
• W2022223739 cites W1987306184 @default.
• W2022223739 cites W1993081596 @default.
• W2022223739 cites W1994902309 @default.
• W2022223739 cites W1997555026 @default.
• W2022223739 cites W2004200343 @default.
• W2022223739 cites W2008459844 @default.
• W2022223739 cites W2014295466 @default.
• W2022223739 cites W2015798177 @default.
• W2022223739 cites W2028950461 @default.
• W2022223739 cites W2032547472 @default.
• W2022223739 cites W2036450980 @default.
• W2022223739 cites W2037954706 @default.
• W2022223739 cites W2038513243 @default.
• W2022223739 cites W2040621513 @default.
• W2022223739 cites W2043965635 @default.
• W2022223739 cites W2044499155 @default.
• W2022223739 cites W2057135030 @default.
• W2022223739 cites W2064683307 @default.
• W2022223739 cites W2064840089 @default.
• W2022223739 cites W2067477324 @default.
• W2022223739 cites W2068119305 @default.
• W2022223739 cites W2073623394 @default.
• W2022223739 cites W2075319961 @default.
• W2022223739 cites W2087255455 @default.
• W2022223739 cites W2112154906 @default.
• W2022223739 cites W2128996435 @default.
• W2022223739 cites W2152408121 @default.
• W2022223739 cites W2326670697 @default.
• W2022223739 cites W2329792528 @default.
• W2022223739 cites W2888544893 @default.
• W2022223739 cites W3005179276 @default.
• W2022223739 doi "https://doi.org/10.1021/jp044944c" @default.
• W2022223739 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16851554" @default.
• W2022223739 hasPublicationYear "2005" @default.
• W2022223739 type Work @default.
• W2022223739 sameAs 2022223739 @default.
• W2022223739 citedByCount "20" @default.
• W2022223739 countsByYear W20222237392012 @default.
• W2022223739 countsByYear W20222237392015 @default.
• W2022223739 countsByYear W20222237392016 @default.
• W2022223739 crossrefType "journal-article" @default.
• W2022223739 hasAuthorship W2022223739A5006553169 @default.
• W2022223739 hasAuthorship W2022223739A5026596166 @default.
• W2022223739 hasConcept C105795698 @default.
• W2022223739 hasConcept C121332964 @default.
• W2022223739 hasConcept C128747166 @default.
• W2022223739 hasConcept C135889238 @default.
• W2022223739 hasConcept C147597530 @default.
• W2022223739 hasConcept C147789679 @default.
• W2022223739 hasConcept C175634916 @default.
• W2022223739 hasConcept C184651966 @default.
• W2022223739 hasConcept C184779094 @default.
• W2022223739 hasConcept C185592680 @default.
• W2022223739 hasConcept C19499675 @default.
• W2022223739 hasConcept C33923547 @default.
• W2022223739 hasConcept C59593255 @default.
• W2022223739 hasConcept C74650414 @default.
• W2022223739 hasConcept C84551667 @default.
• W2022223739 hasConcept C97355855 @default.
• W2022223739 hasConceptScore W2022223739C105795698 @default.
• W2022223739 hasConceptScore W2022223739C121332964 @default.
• W2022223739 hasConceptScore W2022223739C128747166 @default.
• W2022223739 hasConceptScore W2022223739C135889238 @default.
• W2022223739 hasConceptScore W2022223739C147597530 @default.
• W2022223739 hasConceptScore W2022223739C147789679 @default.
• W2022223739 hasConceptScore W2022223739C175634916 @default.
• W2022223739 hasConceptScore W2022223739C184651966 @default.
• W2022223739 hasConceptScore W2022223739C184779094 @default.
• W2022223739 hasConceptScore W2022223739C185592680 @default.
• W2022223739 hasConceptScore W2022223739C19499675 @default.
• W2022223739 hasConceptScore W2022223739C33923547 @default.
• W2022223739 hasConceptScore W2022223739C59593255 @default.
• W2022223739 hasConceptScore W2022223739C74650414 @default.
• W2022223739 hasConceptScore W2022223739C84551667 @default.
• W2022223739 hasConceptScore W2022223739C97355855 @default.
• W2022223739 hasIssue "10" @default.
• W2022223739 hasLocation W20222237391 @default.
• W2022223739 hasLocation W20222237392 @default.
• W2022223739 hasOpenAccess W2022223739 @default.
• W2022223739 hasPrimaryLocation W20222237391 @default.
• W2022223739 hasRelatedWork W1996886712 @default.
• W2022223739 hasRelatedWork W2002914903 @default.
• W2022223739 hasRelatedWork W2039676815 @default.
• W2022223739 hasRelatedWork W2068417900 @default.
• W2022223739 hasRelatedWork W2084427280 @default.

• next