Matches in SemOpenAlex for { <https://semopenalex.org/work/W2057077144> ?p ?o ?g. }
Showing items 1 to 94 of
94
with 100 items per page.
- W2057077144 endingPage "52" @default.
- W2057077144 startingPage "46" @default.
- W2057077144 abstract "Abstract The geometry optimization of the neutral molecules An@C28 (An = Th – Md) was carried out using the DFT based Dmol3 method. For the calculations of electronic structure of these complexes we used the fully relativistic discrete variational method (RDV). The systems containing Th, Pa, U, Np and Pu have considerable energetic stability. It was found, that the 5f-orbitals contribution to chemical bonding is close to that of the 6d-states for the first half of An@C28 row. The effective charges on the atoms were calculated using integral scheme incorporated in RDV and Hirshfeld procedure of DMol3." @default.
- W2057077144 created "2016-06-24" @default.
- W2057077144 creator A5010359424 @default.
- W2057077144 creator A5045668012 @default.
- W2057077144 creator A5085157629 @default.
- W2057077144 date "2012-04-01" @default.
- W2057077144 modified "2023-10-08" @default.
- W2057077144 title "Electronic structure of endohedral fullerenes An@C28 (An=Th – Md)" @default.
- W2057077144 cites W11476871 @default.
- W2057077144 cites W1965752441 @default.
- W2057077144 cites W1968545719 @default.
- W2057077144 cites W1974211085 @default.
- W2057077144 cites W1981368803 @default.
- W2057077144 cites W1985583109 @default.
- W2057077144 cites W1986069277 @default.
- W2057077144 cites W1987574930 @default.
- W2057077144 cites W1988014179 @default.
- W2057077144 cites W1990860735 @default.
- W2057077144 cites W1991549771 @default.
- W2057077144 cites W1992657376 @default.
- W2057077144 cites W2003684790 @default.
- W2057077144 cites W2010633661 @default.
- W2057077144 cites W2013084237 @default.
- W2057077144 cites W2018057065 @default.
- W2057077144 cites W2023271753 @default.
- W2057077144 cites W2026056626 @default.
- W2057077144 cites W2032563731 @default.
- W2057077144 cites W2037873871 @default.
- W2057077144 cites W2038951929 @default.
- W2057077144 cites W2052556287 @default.
- W2057077144 cites W2057349631 @default.
- W2057077144 cites W2066525659 @default.
- W2057077144 cites W2071881395 @default.
- W2057077144 cites W2077806117 @default.
- W2057077144 cites W2082776580 @default.
- W2057077144 cites W2091386295 @default.
- W2057077144 cites W2204439358 @default.
- W2057077144 cites W2240136750 @default.
- W2057077144 cites W3043839242 @default.
- W2057077144 cites W4245025231 @default.
- W2057077144 doi "https://doi.org/10.1016/j.comptc.2012.01.037" @default.
- W2057077144 hasPublicationYear "2012" @default.
- W2057077144 type Work @default.
- W2057077144 sameAs 2057077144 @default.
- W2057077144 citedByCount "35" @default.
- W2057077144 countsByYear W20570771442012 @default.
- W2057077144 countsByYear W20570771442013 @default.
- W2057077144 countsByYear W20570771442015 @default.
- W2057077144 countsByYear W20570771442016 @default.
- W2057077144 countsByYear W20570771442017 @default.
- W2057077144 countsByYear W20570771442018 @default.
- W2057077144 countsByYear W20570771442019 @default.
- W2057077144 countsByYear W20570771442020 @default.
- W2057077144 countsByYear W20570771442021 @default.
- W2057077144 countsByYear W20570771442022 @default.
- W2057077144 countsByYear W20570771442023 @default.
- W2057077144 crossrefType "journal-article" @default.
- W2057077144 hasAuthorship W2057077144A5010359424 @default.
- W2057077144 hasAuthorship W2057077144A5045668012 @default.
- W2057077144 hasAuthorship W2057077144A5085157629 @default.
- W2057077144 hasConcept C147597530 @default.
- W2057077144 hasConcept C162862793 @default.
- W2057077144 hasConcept C171250308 @default.
- W2057077144 hasConcept C178790620 @default.
- W2057077144 hasConcept C185592680 @default.
- W2057077144 hasConcept C192562407 @default.
- W2057077144 hasConcept C45474811 @default.
- W2057077144 hasConceptScore W2057077144C147597530 @default.
- W2057077144 hasConceptScore W2057077144C162862793 @default.
- W2057077144 hasConceptScore W2057077144C171250308 @default.
- W2057077144 hasConceptScore W2057077144C178790620 @default.
- W2057077144 hasConceptScore W2057077144C185592680 @default.
- W2057077144 hasConceptScore W2057077144C192562407 @default.
- W2057077144 hasConceptScore W2057077144C45474811 @default.
- W2057077144 hasLocation W20570771441 @default.
- W2057077144 hasOpenAccess W2057077144 @default.
- W2057077144 hasPrimaryLocation W20570771441 @default.
- W2057077144 hasRelatedWork W1993261629 @default.
- W2057077144 hasRelatedWork W2017682390 @default.
- W2057077144 hasRelatedWork W2062997228 @default.
- W2057077144 hasRelatedWork W2096121019 @default.
- W2057077144 hasRelatedWork W2132959480 @default.
- W2057077144 hasRelatedWork W2893103670 @default.
- W2057077144 hasRelatedWork W3119917832 @default.
- W2057077144 hasRelatedWork W3136156672 @default.
- W2057077144 hasRelatedWork W60038329 @default.
- W2057077144 hasRelatedWork W2095318721 @default.
- W2057077144 hasVolume "985" @default.
- W2057077144 isParatext "false" @default.
- W2057077144 isRetracted "false" @default.
- W2057077144 magId "2057077144" @default.
- W2057077144 workType "article" @default.