Matches in SemOpenAlex for { <https://semopenalex.org/work/W2065193964> ?p ?o ?g. }
- W2065193964 endingPage "5473" @default.
- W2065193964 startingPage "5468" @default.
- W2065193964 abstract "The generalized graph matrix is extended to consider three-dimensional (3D) interatomic distances between pairs of atoms in molecules. It is used to (re)define some topographic descriptors, such as 3D-Wiener and 3D-Harary numbers. Harary numbers are generalized to a wide set of descriptors, and they are adapted for considering only nonbonded pairs of atoms. These Harary numbers for nonboded pairs of atoms are identified as repulsion potentials of the Mie type providing a physical interpretation to these descriptors. This formalism is adopted for generalizing Lennard-Jones (LJ) potentials using topological parameters. LJ parameters of three united-atom (UA) force fields, TIPS−UA, PRF−UA, and TraPPE-UA, are redefined using vertex degrees of pseudoatoms. High correlation coefficients (>0.99) are obtained between original LJ parameters and those derived from vertex degrees for linear and branched alkanes. These results make some links between some graph theoretical parameters used in structure−property relations and well-known interatomic potentials used in computational chemistry force fields." @default.
- W2065193964 created "2016-06-24" @default.
- W2065193964 creator A5042185860 @default.
- W2065193964 date "2004-05-27" @default.
- W2065193964 modified "2023-10-16" @default.
- W2065193964 title "Three-Dimensional Generalized Graph Matrix, Harary Descriptors, and a Generalized Interatomic Lennard-Jones Potential" @default.
- W2065193964 cites W1983890026 @default.
- W2065193964 cites W1984104023 @default.
- W2065193964 cites W1991245175 @default.
- W2065193964 cites W2005794157 @default.
- W2065193964 cites W2005830741 @default.
- W2065193964 cites W2012907468 @default.
- W2065193964 cites W2013407109 @default.
- W2065193964 cites W2015519047 @default.
- W2065193964 cites W2016496752 @default.
- W2065193964 cites W2016877494 @default.
- W2065193964 cites W2021229217 @default.
- W2065193964 cites W2021276449 @default.
- W2065193964 cites W2029723863 @default.
- W2065193964 cites W2030971064 @default.
- W2065193964 cites W2031107710 @default.
- W2065193964 cites W2031288793 @default.
- W2065193964 cites W2038482300 @default.
- W2065193964 cites W2041189078 @default.
- W2065193964 cites W2042207900 @default.
- W2065193964 cites W2045259048 @default.
- W2065193964 cites W2055334398 @default.
- W2065193964 cites W2062081085 @default.
- W2065193964 cites W2067041906 @default.
- W2065193964 cites W2067266505 @default.
- W2065193964 cites W2069781087 @default.
- W2065193964 cites W2071588921 @default.
- W2065193964 cites W2072479057 @default.
- W2065193964 cites W2076274021 @default.
- W2065193964 cites W2078402834 @default.
- W2065193964 cites W2078923865 @default.
- W2065193964 cites W2085908220 @default.
- W2065193964 cites W2089434536 @default.
- W2065193964 cites W2090700201 @default.
- W2065193964 cites W2092144837 @default.
- W2065193964 cites W2117732300 @default.
- W2065193964 cites W2122199548 @default.
- W2065193964 cites W2134473756 @default.
- W2065193964 cites W2161239029 @default.
- W2065193964 cites W2162166182 @default.
- W2065193964 cites W2170507872 @default.
- W2065193964 cites W2318794083 @default.
- W2065193964 cites W3005102384 @default.
- W2065193964 cites W343086395 @default.
- W2065193964 cites W4238977738 @default.
- W2065193964 doi "https://doi.org/10.1021/jp049139c" @default.
- W2065193964 hasPublicationYear "2004" @default.
- W2065193964 type Work @default.
- W2065193964 sameAs 2065193964 @default.
- W2065193964 citedByCount "15" @default.
- W2065193964 countsByYear W20651939642014 @default.
- W2065193964 countsByYear W20651939642020 @default.
- W2065193964 countsByYear W20651939642023 @default.
- W2065193964 crossrefType "journal-article" @default.
- W2065193964 hasAuthorship W2065193964A5042185860 @default.
- W2065193964 hasConcept C114614502 @default.
- W2065193964 hasConcept C121332964 @default.
- W2065193964 hasConcept C121864883 @default.
- W2065193964 hasConcept C132525143 @default.
- W2065193964 hasConcept C147597530 @default.
- W2065193964 hasConcept C149635348 @default.
- W2065193964 hasConcept C16640446 @default.
- W2065193964 hasConcept C185592680 @default.
- W2065193964 hasConcept C2780022179 @default.
- W2065193964 hasConcept C33923547 @default.
- W2065193964 hasConcept C41008148 @default.
- W2065193964 hasConcept C58312451 @default.
- W2065193964 hasConcept C80899671 @default.
- W2065193964 hasConceptScore W2065193964C114614502 @default.
- W2065193964 hasConceptScore W2065193964C121332964 @default.
- W2065193964 hasConceptScore W2065193964C121864883 @default.
- W2065193964 hasConceptScore W2065193964C132525143 @default.
- W2065193964 hasConceptScore W2065193964C147597530 @default.
- W2065193964 hasConceptScore W2065193964C149635348 @default.
- W2065193964 hasConceptScore W2065193964C16640446 @default.
- W2065193964 hasConceptScore W2065193964C185592680 @default.
- W2065193964 hasConceptScore W2065193964C2780022179 @default.
- W2065193964 hasConceptScore W2065193964C33923547 @default.
- W2065193964 hasConceptScore W2065193964C41008148 @default.
- W2065193964 hasConceptScore W2065193964C58312451 @default.
- W2065193964 hasConceptScore W2065193964C80899671 @default.
- W2065193964 hasIssue "25" @default.
- W2065193964 hasLocation W20651939641 @default.
- W2065193964 hasOpenAccess W2065193964 @default.
- W2065193964 hasPrimaryLocation W20651939641 @default.
- W2065193964 hasRelatedWork W1719252778 @default.
- W2065193964 hasRelatedWork W2031098440 @default.
- W2065193964 hasRelatedWork W2300426713 @default.
- W2065193964 hasRelatedWork W2776184136 @default.
- W2065193964 hasRelatedWork W3174878742 @default.
- W2065193964 hasRelatedWork W3189778449 @default.
- W2065193964 hasRelatedWork W4289766342 @default.
- W2065193964 hasRelatedWork W4307385446 @default.