Matches in SemOpenAlex for { <https://semopenalex.org/work/W4200410231> ?p ?o ?g. }
Showing items 1 to 77 of
77
with 100 items per page.
- W4200410231 endingPage "49" @default.
- W4200410231 startingPage "42" @default.
- W4200410231 abstract "Interaction of alpha quartz phase of silica with water is investigated at the molecular level using density functional theory. First principles calculations were performed with PBE and SCAN functionals for similar binding geometries of water. It was found that water molecule binds to the 1000 surface of the alpha quartz phase from the Si atoms. Single leg orientation of water is the most favorable binding geometry of water on silica where an Si-H bond is established on the surface. The calculations show that PBE functional gives slight over bonding values as compared to the SCAN functional." @default.
- W4200410231 created "2021-12-31" @default.
- W4200410231 creator A5007806180 @default.
- W4200410231 creator A5075162090 @default.
- W4200410231 date "2021-12-31" @default.
- W4200410231 modified "2023-10-02" @default.
- W4200410231 title "COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION" @default.
- W4200410231 cites W1981368803 @default.
- W4200410231 cites W1999592599 @default.
- W4200410231 cites W2005374785 @default.
- W4200410231 cites W2007395042 @default.
- W4200410231 cites W2044591029 @default.
- W4200410231 cites W2083222334 @default.
- W4200410231 cites W2130994318 @default.
- W4200410231 cites W2332323313 @default.
- W4200410231 cites W2776251928 @default.
- W4200410231 cites W2897371829 @default.
- W4200410231 cites W2976244977 @default.
- W4200410231 doi "https://doi.org/10.54559/jauist.1042304" @default.
- W4200410231 hasPublicationYear "2021" @default.
- W4200410231 type Work @default.
- W4200410231 citedByCount "0" @default.
- W4200410231 crossrefType "journal-article" @default.
- W4200410231 hasAuthorship W4200410231A5007806180 @default.
- W4200410231 hasAuthorship W4200410231A5075162090 @default.
- W4200410231 hasBestOaLocation W42004102311 @default.
- W4200410231 hasConcept C112887158 @default.
- W4200410231 hasConcept C147597530 @default.
- W4200410231 hasConcept C152365726 @default.
- W4200410231 hasConcept C159467904 @default.
- W4200410231 hasConcept C159985019 @default.
- W4200410231 hasConcept C178790620 @default.
- W4200410231 hasConcept C185592680 @default.
- W4200410231 hasConcept C192562407 @default.
- W4200410231 hasConcept C2524010 @default.
- W4200410231 hasConcept C2776799497 @default.
- W4200410231 hasConcept C2779870107 @default.
- W4200410231 hasConcept C32909587 @default.
- W4200410231 hasConcept C33923547 @default.
- W4200410231 hasConcept C44280652 @default.
- W4200410231 hasConcept C8010536 @default.
- W4200410231 hasConceptScore W4200410231C112887158 @default.
- W4200410231 hasConceptScore W4200410231C147597530 @default.
- W4200410231 hasConceptScore W4200410231C152365726 @default.
- W4200410231 hasConceptScore W4200410231C159467904 @default.
- W4200410231 hasConceptScore W4200410231C159985019 @default.
- W4200410231 hasConceptScore W4200410231C178790620 @default.
- W4200410231 hasConceptScore W4200410231C185592680 @default.
- W4200410231 hasConceptScore W4200410231C192562407 @default.
- W4200410231 hasConceptScore W4200410231C2524010 @default.
- W4200410231 hasConceptScore W4200410231C2776799497 @default.
- W4200410231 hasConceptScore W4200410231C2779870107 @default.
- W4200410231 hasConceptScore W4200410231C32909587 @default.
- W4200410231 hasConceptScore W4200410231C33923547 @default.
- W4200410231 hasConceptScore W4200410231C44280652 @default.
- W4200410231 hasConceptScore W4200410231C8010536 @default.
- W4200410231 hasIssue "2" @default.
- W4200410231 hasLocation W42004102311 @default.
- W4200410231 hasLocation W42004102312 @default.
- W4200410231 hasOpenAccess W4200410231 @default.
- W4200410231 hasPrimaryLocation W42004102311 @default.
- W4200410231 hasRelatedWork W1977884460 @default.
- W4200410231 hasRelatedWork W1979017969 @default.
- W4200410231 hasRelatedWork W1996887642 @default.
- W4200410231 hasRelatedWork W2058528765 @default.
- W4200410231 hasRelatedWork W2079346183 @default.
- W4200410231 hasRelatedWork W2101760773 @default.
- W4200410231 hasRelatedWork W2500179633 @default.
- W4200410231 hasRelatedWork W2788975530 @default.
- W4200410231 hasRelatedWork W3001773073 @default.
- W4200410231 hasRelatedWork W3094816455 @default.
- W4200410231 hasVolume "2" @default.
- W4200410231 isParatext "false" @default.
- W4200410231 isRetracted "false" @default.
- W4200410231 workType "article" @default.