Matches in SemOpenAlex for { <https://semopenalex.org/work/W2768215890> ?p ?o ?g. }
- W2768215890 abstract "We propose to assess the performance of density functional theory calculations to predict the properties of CO2, H2O, and N2 fluids under high pressure (up to 40 GPa), which are representatives of not only detonation products but also giant planet interiors. Twenty-two generalized-gradient approximation functionals, presently in the ABINIT code, have been compared to molecular data and experimental equations of state of supercritical fluids. We found that the Perdew, Burke, and Ernzerhof (PBE) functional with Grimme's dispersion correction (D3) gives the best results. The residual error of PBE-D3 on pressure is estimated around 15%." @default.
- W2768215890 created "2017-12-04" @default.
- W2768215890 creator A5023205671 @default.
- W2768215890 creator A5041369540 @default.
- W2768215890 creator A5058953165 @default.
- W2768215890 date "2017-11-13" @default.
- W2768215890 modified "2023-09-25" @default.
- W2768215890 title "Seeking an accurate generalized-gradient approximation functional for high pressure molecular fluids" @default.
- W2768215890 cites W1518297528 @default.
- W2768215890 cites W1538699814 @default.
- W2768215890 cites W1614843501 @default.
- W2768215890 cites W1972020175 @default.
- W2768215890 cites W1972585906 @default.
- W2768215890 cites W1976387459 @default.
- W2768215890 cites W1976551101 @default.
- W2768215890 cites W1980625065 @default.
- W2768215890 cites W1981353016 @default.
- W2768215890 cites W1981368803 @default.
- W2768215890 cites W1982356449 @default.
- W2768215890 cites W1984930483 @default.
- W2768215890 cites W1986518757 @default.
- W2768215890 cites W1987017694 @default.
- W2768215890 cites W1991149034 @default.
- W2768215890 cites W1991719760 @default.
- W2768215890 cites W1999172012 @default.
- W2768215890 cites W2001921351 @default.
- W2768215890 cites W2014821025 @default.
- W2768215890 cites W2023271753 @default.
- W2768215890 cites W2024745355 @default.
- W2768215890 cites W2031671057 @default.
- W2768215890 cites W2033531291 @default.
- W2768215890 cites W2040053674 @default.
- W2768215890 cites W2044591029 @default.
- W2768215890 cites W2047524879 @default.
- W2768215890 cites W2048835561 @default.
- W2768215890 cites W2052099987 @default.
- W2768215890 cites W2054034337 @default.
- W2768215890 cites W2060386879 @default.
- W2768215890 cites W2060491737 @default.
- W2768215890 cites W2062654354 @default.
- W2768215890 cites W2066347240 @default.
- W2768215890 cites W2073703855 @default.
- W2768215890 cites W2084125748 @default.
- W2768215890 cites W2086957099 @default.
- W2768215890 cites W2087154377 @default.
- W2768215890 cites W2091095115 @default.
- W2768215890 cites W2092157292 @default.
- W2768215890 cites W2096747776 @default.
- W2768215890 cites W2112911421 @default.
- W2768215890 cites W2120261542 @default.
- W2768215890 cites W2122617276 @default.
- W2768215890 cites W2139060521 @default.
- W2768215890 cites W2140886907 @default.
- W2768215890 cites W2141108649 @default.
- W2768215890 cites W2223387650 @default.
- W2768215890 cites W2283137437 @default.
- W2768215890 cites W2335737369 @default.
- W2768215890 cites W2341951168 @default.
- W2768215890 cites W3099523836 @default.
- W2768215890 cites W967559615 @default.
- W2768215890 doi "https://doi.org/10.1063/1.5005905" @default.
- W2768215890 hasPublicationYear "2017" @default.
- W2768215890 type Work @default.
- W2768215890 sameAs 2768215890 @default.
- W2768215890 citedByCount "7" @default.
- W2768215890 countsByYear W27682158902018 @default.
- W2768215890 countsByYear W27682158902019 @default.
- W2768215890 countsByYear W27682158902020 @default.
- W2768215890 countsByYear W27682158902022 @default.
- W2768215890 countsByYear W27682158902023 @default.
- W2768215890 crossrefType "journal-article" @default.
- W2768215890 hasAuthorship W2768215890A5023205671 @default.
- W2768215890 hasAuthorship W2768215890A5041369540 @default.
- W2768215890 hasAuthorship W2768215890A5058953165 @default.
- W2768215890 hasConcept C11413529 @default.
- W2768215890 hasConcept C118419359 @default.
- W2768215890 hasConcept C121332964 @default.
- W2768215890 hasConcept C121864883 @default.
- W2768215890 hasConcept C152365726 @default.
- W2768215890 hasConcept C154238967 @default.
- W2768215890 hasConcept C155512373 @default.
- W2768215890 hasConcept C170797541 @default.
- W2768215890 hasConcept C177562468 @default.
- W2768215890 hasConcept C178790620 @default.
- W2768215890 hasConcept C185592680 @default.
- W2768215890 hasConcept C192562407 @default.
- W2768215890 hasConcept C203397868 @default.
- W2768215890 hasConcept C2984729377 @default.
- W2768215890 hasConcept C30475298 @default.
- W2768215890 hasConcept C33923547 @default.
- W2768215890 hasConcept C44870925 @default.
- W2768215890 hasConcept C53810900 @default.
- W2768215890 hasConcept C62520636 @default.
- W2768215890 hasConcept C97355855 @default.
- W2768215890 hasConceptScore W2768215890C11413529 @default.
- W2768215890 hasConceptScore W2768215890C118419359 @default.
- W2768215890 hasConceptScore W2768215890C121332964 @default.
- W2768215890 hasConceptScore W2768215890C121864883 @default.
- W2768215890 hasConceptScore W2768215890C152365726 @default.
- W2768215890 hasConceptScore W2768215890C154238967 @default.