FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1980363297> ?p ?o ?g. }

• W1980363297 endingPage "52" @default.
• W1980363297 startingPage "43" @default.
• W1980363297 abstract "Adaptations of the molecular dynamics engine DL_POLY_2 were recently made to facilitate the investigation of questions arising mainly in the study of solvation dynamics. This paper presents the new facilities, with consideration of practical points for their efficient use and illustrative results obtained with them. Supplementary Information provides further details of their implementation to encourage future improvements and extensions. The adaptations of DL_POLY_2 for solvation studies are:• Species by species and inter-species breakdown of the total energy for systems containing several species, such as solutions or models of adsorption, with, as an illustration, diffusion of a particular water molecule in a microporous silica zeolite, silicalite. The new facilities allow correlation of the trajectory of the molecule with its interaction with the host matrix.• Solvation-induced spectral shifts, illustrated by the absorption shift and Stokes shift of a cyanoaromatic dye in solution in methanol. We discuss the relative importance of different contributions to the total spectral shift.• Free energies by thermodynamic integration, illustrated by calculation of the excess free energy of liquid dimethylsulphoxide. We examine the use of different weighting functions for the mixed Hamiltonian to avoid or to delay divergence in thermodynamic integration." @default.
• W1980363297 created "2016-06-24" @default.
• W1980363297 creator A5013861330 @default.
• W1980363297 creator A5024835718 @default.
• W1980363297 creator A5031758557 @default.
• W1980363297 creator A5054224198 @default.
• W1980363297 creator A5074986303 @default.
• W1980363297 creator A5080807569 @default.
• W1980363297 date "2011-01-01" @default.
• W1980363297 modified "2023-09-26" @default.
• W1980363297 title "DL_POLY_2 adaptations for solvation studies" @default.
• W1980363297 cites W1166867742 @default.
• W1980363297 cites W1966078827 @default.
• W1980363297 cites W1994045141 @default.
• W1980363297 cites W2006009797 @default.
• W1980363297 cites W2012116438 @default.
• W1980363297 cites W2013003694 @default.
• W1980363297 cites W2013178855 @default.
• W1980363297 cites W2024315630 @default.
• W1980363297 cites W2024389620 @default.
• W1980363297 cites W2033086537 @default.
• W1980363297 cites W2035266068 @default.
• W1980363297 cites W2035687084 @default.
• W1980363297 cites W2036387841 @default.
• W1980363297 cites W2038866171 @default.
• W1980363297 cites W2045534649 @default.
• W1980363297 cites W2051381895 @default.
• W1980363297 cites W2062897812 @default.
• W1980363297 cites W2075017435 @default.
• W1980363297 cites W2085340093 @default.
• W1980363297 cites W2099475325 @default.
• W1980363297 cites W2150981663 @default.
• W1980363297 cites W2155554859 @default.
• W1980363297 cites W2160310020 @default.
• W1980363297 cites W2162166182 @default.
• W1980363297 cites W2415374455 @default.
• W1980363297 cites W2950525462 @default.
• W1980363297 doi "https://doi.org/10.1080/08927022.2010.517531" @default.
• W1980363297 hasPublicationYear "2011" @default.
• W1980363297 type Work @default.
• W1980363297 sameAs 1980363297 @default.
• W1980363297 citedByCount "9" @default.
• W1980363297 countsByYear W19803632972012 @default.
• W1980363297 countsByYear W19803632972013 @default.
• W1980363297 countsByYear W19803632972014 @default.
• W1980363297 countsByYear W19803632972015 @default.
• W1980363297 countsByYear W19803632972016 @default.
• W1980363297 countsByYear W19803632972017 @default.
• W1980363297 crossrefType "journal-article" @default.
• W1980363297 hasAuthorship W1980363297A5013861330 @default.
• W1980363297 hasAuthorship W1980363297A5024835718 @default.
• W1980363297 hasAuthorship W1980363297A5031758557 @default.
• W1980363297 hasAuthorship W1980363297A5054224198 @default.
• W1980363297 hasAuthorship W1980363297A5074986303 @default.
• W1980363297 hasAuthorship W1980363297A5080807569 @default.
• W1980363297 hasBestOaLocation W19803632972 @default.
• W1980363297 hasConcept C121332964 @default.
• W1980363297 hasConcept C121864883 @default.
• W1980363297 hasConcept C141780669 @default.
• W1980363297 hasConcept C147597530 @default.
• W1980363297 hasConcept C148093993 @default.
• W1980363297 hasConcept C159467904 @default.
• W1980363297 hasConcept C161790260 @default.
• W1980363297 hasConcept C178790620 @default.
• W1980363297 hasConcept C185592680 @default.
• W1980363297 hasConcept C2778077586 @default.
• W1980363297 hasConcept C32909587 @default.
• W1980363297 hasConcept C59593255 @default.
• W1980363297 hasConcept C64147673 @default.
• W1980363297 hasConcept C97355855 @default.
• W1980363297 hasConceptScore W1980363297C121332964 @default.
• W1980363297 hasConceptScore W1980363297C121864883 @default.
• W1980363297 hasConceptScore W1980363297C141780669 @default.
• W1980363297 hasConceptScore W1980363297C147597530 @default.
• W1980363297 hasConceptScore W1980363297C148093993 @default.
• W1980363297 hasConceptScore W1980363297C159467904 @default.
• W1980363297 hasConceptScore W1980363297C161790260 @default.
• W1980363297 hasConceptScore W1980363297C178790620 @default.
• W1980363297 hasConceptScore W1980363297C185592680 @default.
• W1980363297 hasConceptScore W1980363297C2778077586 @default.
• W1980363297 hasConceptScore W1980363297C32909587 @default.
• W1980363297 hasConceptScore W1980363297C59593255 @default.
• W1980363297 hasConceptScore W1980363297C64147673 @default.
• W1980363297 hasConceptScore W1980363297C97355855 @default.
• W1980363297 hasIssue "1" @default.
• W1980363297 hasLocation W19803632971 @default.
• W1980363297 hasLocation W19803632972 @default.
• W1980363297 hasLocation W19803632973 @default.
• W1980363297 hasLocation W19803632974 @default.
• W1980363297 hasOpenAccess W1980363297 @default.
• W1980363297 hasPrimaryLocation W19803632971 @default.
• W1980363297 hasRelatedWork W2000367953 @default.
• W1980363297 hasRelatedWork W2027483310 @default.
• W1980363297 hasRelatedWork W2049601662 @default.
• W1980363297 hasRelatedWork W2079717081 @default.
• W1980363297 hasRelatedWork W2124968240 @default.
• W1980363297 hasRelatedWork W2802312828 @default.
• W1980363297 hasRelatedWork W3175840220 @default.

• next