FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2023744088> ?p ?o ?g. }

• W2023744088 endingPage "46" @default.
• W2023744088 startingPage "39" @default.
• W2023744088 abstract "First-principles density functional theory calculations have been used to study the relative stability and analyse the chemical bonding of novel cross-linked carborane polymers. Atomic charges with several population analysis methods based on fully relaxed structures were calculated to interpret the chemical binding energy shifts of XPS spectra of these boron carbide polymers. The results indicate that a base structure with one aromatic linking unit with carborane is energetically favoured. The linear relationship between experimental core-level photoemission binding energies and computational partial atomic charges from four population analysis methods (Mulliken, Hirshfeld, atoms-in-molecules (AIM) and natural bond order (NBO)) were analysed and the results indicate that cross-linking occurs at icosahedral B sites non-adjacent to icosahedral carbon sites, in agreement with recently reported experimental results. The role of basis set size in determining partial atomic charges was found to vary with population analysis method. Best linear correlations were identified with the more robust population analysis methods (Hirshfeld, AIM and NBO) with the AIM methods noted as being particularly sensitive to basis set size." @default.
• W2023744088 created "2016-06-24" @default.
• W2023744088 creator A5004364689 @default.
• W2023744088 creator A5007169587 @default.
• W2023744088 creator A5032020402 @default.
• W2023744088 creator A5046541340 @default.
• W2023744088 creator A5060747582 @default.
• W2023744088 date "2015-02-20" @default.
• W2023744088 modified "2023-09-26" @default.
• W2023744088 title "Chemical bonding in carborane/aromatic co-polymers: a first-principles analysis of experimental photoemission spectra" @default.
• W2023744088 cites W123872719 @default.
• W2023744088 cites W1985827053 @default.
• W2023744088 cites W1999593505 @default.
• W2023744088 cites W2000191408 @default.
• W2023744088 cites W2007685246 @default.
• W2023744088 cites W2008175766 @default.
• W2023744088 cites W2013928390 @default.
• W2023744088 cites W2021834633 @default.
• W2023744088 cites W2024069012 @default.
• W2023744088 cites W2027126012 @default.
• W2023744088 cites W2034550371 @default.
• W2023744088 cites W2037382326 @default.
• W2023744088 cites W2040914984 @default.
• W2023744088 cites W2043221003 @default.
• W2023744088 cites W2048061760 @default.
• W2023744088 cites W2057192645 @default.
• W2023744088 cites W2077777468 @default.
• W2023744088 cites W2086505034 @default.
• W2023744088 cites W2092238814 @default.
• W2023744088 cites W2092949481 @default.
• W2023744088 cites W2093765502 @default.
• W2023744088 cites W2114147848 @default.
• W2023744088 cites W2118953527 @default.
• W2023744088 cites W2136277515 @default.
• W2023744088 cites W2144564258 @default.
• W2023744088 cites W2151618215 @default.
• W2023744088 cites W2160862892 @default.
• W2023744088 cites W2163846759 @default.
• W2023744088 cites W2327298433 @default.
• W2023744088 cites W2951480869 @default.
• W2023744088 cites W4246676155 @default.
• W2023744088 cites W4251039237 @default.
• W2023744088 doi "https://doi.org/10.1080/08927022.2015.1007055" @default.
• W2023744088 hasPublicationYear "2015" @default.
• W2023744088 type Work @default.
• W2023744088 sameAs 2023744088 @default.
• W2023744088 citedByCount "5" @default.
• W2023744088 countsByYear W20237440882016 @default.
• W2023744088 countsByYear W20237440882017 @default.
• W2023744088 countsByYear W20237440882018 @default.
• W2023744088 crossrefType "journal-article" @default.
• W2023744088 hasAuthorship W2023744088A5004364689 @default.
• W2023744088 hasAuthorship W2023744088A5007169587 @default.
• W2023744088 hasAuthorship W2023744088A5032020402 @default.
• W2023744088 hasAuthorship W2023744088A5046541340 @default.
• W2023744088 hasAuthorship W2023744088A5060747582 @default.
• W2023744088 hasConcept C113709186 @default.
• W2023744088 hasConcept C121332964 @default.
• W2023744088 hasConcept C130188946 @default.
• W2023744088 hasConcept C144024400 @default.
• W2023744088 hasConcept C147597530 @default.
• W2023744088 hasConcept C149923435 @default.
• W2023744088 hasConcept C152365726 @default.
• W2023744088 hasConcept C159467904 @default.
• W2023744088 hasConcept C178790620 @default.
• W2023744088 hasConcept C184779094 @default.
• W2023744088 hasConcept C185592680 @default.
• W2023744088 hasConcept C191897082 @default.
• W2023744088 hasConcept C192562407 @default.
• W2023744088 hasConcept C2778794521 @default.
• W2023744088 hasConcept C2781231350 @default.
• W2023744088 hasConcept C2908647359 @default.
• W2023744088 hasConcept C32909587 @default.
• W2023744088 hasConcept C65956243 @default.
• W2023744088 hasConcept C7214806 @default.
• W2023744088 hasConcept C8010536 @default.
• W2023744088 hasConcept C93282013 @default.
• W2023744088 hasConceptScore W2023744088C113709186 @default.
• W2023744088 hasConceptScore W2023744088C121332964 @default.
• W2023744088 hasConceptScore W2023744088C130188946 @default.
• W2023744088 hasConceptScore W2023744088C144024400 @default.
• W2023744088 hasConceptScore W2023744088C147597530 @default.
• W2023744088 hasConceptScore W2023744088C149923435 @default.
• W2023744088 hasConceptScore W2023744088C152365726 @default.
• W2023744088 hasConceptScore W2023744088C159467904 @default.
• W2023744088 hasConceptScore W2023744088C178790620 @default.
• W2023744088 hasConceptScore W2023744088C184779094 @default.
• W2023744088 hasConceptScore W2023744088C185592680 @default.
• W2023744088 hasConceptScore W2023744088C191897082 @default.
• W2023744088 hasConceptScore W2023744088C192562407 @default.
• W2023744088 hasConceptScore W2023744088C2778794521 @default.
• W2023744088 hasConceptScore W2023744088C2781231350 @default.
• W2023744088 hasConceptScore W2023744088C2908647359 @default.
• W2023744088 hasConceptScore W2023744088C32909587 @default.
• W2023744088 hasConceptScore W2023744088C65956243 @default.
• W2023744088 hasConceptScore W2023744088C7214806 @default.
• W2023744088 hasConceptScore W2023744088C8010536 @default.
• W2023744088 hasConceptScore W2023744088C93282013 @default.

• next