FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2529398396> ?p ?o ?g. }

• W2529398396 abstract "Abstract The purpose of this paper is to study the molecular dynamics simulation of phosphorus tribromide (PBr3) as the condensed inorganic liquid. To this aim, four regional intermolecular potential functions of phosphorus tribromide in the gas phase were considered. The potential energy data of 9 phosphorous tribromide configuration dimers were calculated at the B3LYP/6-31 + G (d) level of theory. The calculated potential data were employed to construct a 4-site all-atom force field model. Then, the force field parameters were used to perform the molecular dynamics simulations and compared the simulation results with experimental data. Quantitative agreements for the atomic number density, internal energy, enthalpy, heat capacity and radial distribution function over a wide range of experimental conditions were obtained as a consequence of the parameters force field validation without using experimental data a priori." @default.
• W2529398396 created "2016-10-14" @default.
• W2529398396 creator A5023549521 @default.
• W2529398396 creator A5040304397 @default.
• W2529398396 creator A5052263217 @default.
• W2529398396 date "2016-12-01" @default.
• W2529398396 modified "2023-09-24" @default.
• W2529398396 title "Molecular dynamics study on the liquid phosphorus tribromide by applying force-fields derived from quantum chemical approach" @default.
• W2529398396 cites W1528152106 @default.
• W2529398396 cites W2001041504 @default.
• W2529398396 cites W2007457818 @default.
• W2529398396 cites W2018830145 @default.
• W2529398396 cites W2025353537 @default.
• W2529398396 cites W2025454829 @default.
• W2529398396 cites W2030723234 @default.
• W2529398396 cites W2039273905 @default.
• W2529398396 cites W2040526880 @default.
• W2529398396 cites W2042509507 @default.
• W2529398396 cites W2045666449 @default.
• W2529398396 cites W2051381895 @default.
• W2529398396 cites W2057054012 @default.
• W2529398396 cites W2127522551 @default.
• W2529398396 cites W2128200685 @default.
• W2529398396 cites W2298605975 @default.
• W2529398396 cites W2322937559 @default.
• W2529398396 cites W3101832396 @default.
• W2529398396 doi "https://doi.org/10.1016/j.molliq.2016.09.078" @default.
• W2529398396 hasPublicationYear "2016" @default.
• W2529398396 type Work @default.
• W2529398396 sameAs 2529398396 @default.
• W2529398396 citedByCount "2" @default.
• W2529398396 countsByYear W25293983962019 @default.
• W2529398396 countsByYear W25293983962021 @default.
• W2529398396 crossrefType "journal-article" @default.
• W2529398396 hasAuthorship W2529398396A5023549521 @default.
• W2529398396 hasAuthorship W2529398396A5040304397 @default.
• W2529398396 hasAuthorship W2529398396A5052263217 @default.
• W2529398396 hasConcept C10803110 @default.
• W2529398396 hasConcept C121332964 @default.
• W2529398396 hasConcept C135508586 @default.
• W2529398396 hasConcept C147597530 @default.
• W2529398396 hasConcept C147789679 @default.
• W2529398396 hasConcept C159467904 @default.
• W2529398396 hasConcept C166950319 @default.
• W2529398396 hasConcept C178790620 @default.
• W2529398396 hasConcept C184779094 @default.
• W2529398396 hasConcept C185592680 @default.
• W2529398396 hasConcept C202444582 @default.
• W2529398396 hasConcept C2777496521 @default.
• W2529398396 hasConcept C3288061 @default.
• W2529398396 hasConcept C32909587 @default.
• W2529398396 hasConcept C33923547 @default.
• W2529398396 hasConcept C59593255 @default.
• W2529398396 hasConcept C62520636 @default.
• W2529398396 hasConcept C84551667 @default.
• W2529398396 hasConcept C9652623 @default.
• W2529398396 hasConcept C97355855 @default.
• W2529398396 hasConceptScore W2529398396C10803110 @default.
• W2529398396 hasConceptScore W2529398396C121332964 @default.
• W2529398396 hasConceptScore W2529398396C135508586 @default.
• W2529398396 hasConceptScore W2529398396C147597530 @default.
• W2529398396 hasConceptScore W2529398396C147789679 @default.
• W2529398396 hasConceptScore W2529398396C159467904 @default.
• W2529398396 hasConceptScore W2529398396C166950319 @default.
• W2529398396 hasConceptScore W2529398396C178790620 @default.
• W2529398396 hasConceptScore W2529398396C184779094 @default.
• W2529398396 hasConceptScore W2529398396C185592680 @default.
• W2529398396 hasConceptScore W2529398396C202444582 @default.
• W2529398396 hasConceptScore W2529398396C2777496521 @default.
• W2529398396 hasConceptScore W2529398396C3288061 @default.
• W2529398396 hasConceptScore W2529398396C32909587 @default.
• W2529398396 hasConceptScore W2529398396C33923547 @default.
• W2529398396 hasConceptScore W2529398396C59593255 @default.
• W2529398396 hasConceptScore W2529398396C62520636 @default.
• W2529398396 hasConceptScore W2529398396C84551667 @default.
• W2529398396 hasConceptScore W2529398396C9652623 @default.
• W2529398396 hasConceptScore W2529398396C97355855 @default.
• W2529398396 hasFunder F4320310963 @default.
• W2529398396 hasLocation W25293983961 @default.
• W2529398396 hasOpenAccess W2529398396 @default.
• W2529398396 hasPrimaryLocation W25293983961 @default.
• W2529398396 hasRelatedWork W1488840874 @default.
• W2529398396 hasRelatedWork W1979882723 @default.
• W2529398396 hasRelatedWork W2004019467 @default.
• W2529398396 hasRelatedWork W2015529133 @default.
• W2529398396 hasRelatedWork W2023812284 @default.
• W2529398396 hasRelatedWork W2024955711 @default.
• W2529398396 hasRelatedWork W2027408247 @default.
• W2529398396 hasRelatedWork W2036287425 @default.
• W2529398396 hasRelatedWork W2043099311 @default.
• W2529398396 hasRelatedWork W2046166363 @default.
• W2529398396 hasRelatedWork W2052472214 @default.
• W2529398396 hasRelatedWork W2057719546 @default.
• W2529398396 hasRelatedWork W2069114790 @default.
• W2529398396 hasRelatedWork W2069910959 @default.
• W2529398396 hasRelatedWork W2108372432 @default.
• W2529398396 hasRelatedWork W2125090241 @default.
• W2529398396 hasRelatedWork W2130935795 @default.
• W2529398396 hasRelatedWork W2151258883 @default.
• W2529398396 hasRelatedWork W2905175304 @default.

• next