Matches in SemOpenAlex for { <https://semopenalex.org/work/W2103455748> ?p ?o ?g. }
Showing items 1 to 96 of
96
with 100 items per page.
- W2103455748 endingPage "18" @default.
- W2103455748 startingPage "12" @default.
- W2103455748 abstract "DFT calculations at the B3LYP/6-21G* level were performed on crystalline octanitrocubane. The carbon atoms make up both the lower and the higher energy bands. The projection of density of state as well as the Mulliken populations obviously demonstrates that the C–C bonds are the weakest, indicating that the cubic cage skeleton is the most reactive parts of the molecule. An anisotropic impact on the bulk makes the electron transfer from carbon and nitrogen atoms to oxygen atoms. The high electronic density at the center of the cubic cage attributes some stabilization to the bulk. The crystal lattice energy is predicted to be −40.55 kJ/mol." @default.
- W2103455748 created "2016-06-24" @default.
- W2103455748 creator A5049397366 @default.
- W2103455748 creator A5079852487 @default.
- W2103455748 creator A5081628324 @default.
- W2103455748 date "2003-11-01" @default.
- W2103455748 modified "2023-09-27" @default.
- W2103455748 title "A periodic DFT approach to octanitrocubane crystal" @default.
- W2103455748 cites W1673496482 @default.
- W2103455748 cites W1970607866 @default.
- W2103455748 cites W1993383767 @default.
- W2103455748 cites W1995337939 @default.
- W2103455748 cites W1997382101 @default.
- W2103455748 cites W1997776300 @default.
- W2103455748 cites W2004660376 @default.
- W2103455748 cites W2023271753 @default.
- W2103455748 cites W2024775353 @default.
- W2103455748 cites W2036113194 @default.
- W2103455748 cites W2052323002 @default.
- W2103455748 cites W2085330454 @default.
- W2103455748 cites W2143981217 @default.
- W2103455748 cites W2148941593 @default.
- W2103455748 doi "https://doi.org/10.1016/j.cplett.2003.09.144" @default.
- W2103455748 hasPublicationYear "2003" @default.
- W2103455748 type Work @default.
- W2103455748 sameAs 2103455748 @default.
- W2103455748 citedByCount "14" @default.
- W2103455748 countsByYear W21034557482012 @default.
- W2103455748 countsByYear W21034557482023 @default.
- W2103455748 crossrefType "journal-article" @default.
- W2103455748 hasAuthorship W2103455748A5049397366 @default.
- W2103455748 hasAuthorship W2103455748A5079852487 @default.
- W2103455748 hasAuthorship W2103455748A5081628324 @default.
- W2103455748 hasConcept C104779481 @default.
- W2103455748 hasConcept C115624301 @default.
- W2103455748 hasConcept C121332964 @default.
- W2103455748 hasConcept C140205800 @default.
- W2103455748 hasConcept C147597530 @default.
- W2103455748 hasConcept C152365726 @default.
- W2103455748 hasConcept C159985019 @default.
- W2103455748 hasConcept C178790620 @default.
- W2103455748 hasConcept C184779094 @default.
- W2103455748 hasConcept C185592680 @default.
- W2103455748 hasConcept C192562407 @default.
- W2103455748 hasConcept C199360897 @default.
- W2103455748 hasConcept C24890656 @default.
- W2103455748 hasConcept C2781204021 @default.
- W2103455748 hasConcept C2781285689 @default.
- W2103455748 hasConcept C32909587 @default.
- W2103455748 hasConcept C41008148 @default.
- W2103455748 hasConcept C41999313 @default.
- W2103455748 hasConcept C62520636 @default.
- W2103455748 hasConcept C8010536 @default.
- W2103455748 hasConcept C85725439 @default.
- W2103455748 hasConceptScore W2103455748C104779481 @default.
- W2103455748 hasConceptScore W2103455748C115624301 @default.
- W2103455748 hasConceptScore W2103455748C121332964 @default.
- W2103455748 hasConceptScore W2103455748C140205800 @default.
- W2103455748 hasConceptScore W2103455748C147597530 @default.
- W2103455748 hasConceptScore W2103455748C152365726 @default.
- W2103455748 hasConceptScore W2103455748C159985019 @default.
- W2103455748 hasConceptScore W2103455748C178790620 @default.
- W2103455748 hasConceptScore W2103455748C184779094 @default.
- W2103455748 hasConceptScore W2103455748C185592680 @default.
- W2103455748 hasConceptScore W2103455748C192562407 @default.
- W2103455748 hasConceptScore W2103455748C199360897 @default.
- W2103455748 hasConceptScore W2103455748C24890656 @default.
- W2103455748 hasConceptScore W2103455748C2781204021 @default.
- W2103455748 hasConceptScore W2103455748C2781285689 @default.
- W2103455748 hasConceptScore W2103455748C32909587 @default.
- W2103455748 hasConceptScore W2103455748C41008148 @default.
- W2103455748 hasConceptScore W2103455748C41999313 @default.
- W2103455748 hasConceptScore W2103455748C62520636 @default.
- W2103455748 hasConceptScore W2103455748C8010536 @default.
- W2103455748 hasConceptScore W2103455748C85725439 @default.
- W2103455748 hasIssue "1-2" @default.
- W2103455748 hasLocation W21034557481 @default.
- W2103455748 hasOpenAccess W2103455748 @default.
- W2103455748 hasPrimaryLocation W21034557481 @default.
- W2103455748 hasRelatedWork W108162294 @default.
- W2103455748 hasRelatedWork W15120608 @default.
- W2103455748 hasRelatedWork W2012345717 @default.
- W2103455748 hasRelatedWork W2012675768 @default.
- W2103455748 hasRelatedWork W2039374736 @default.
- W2103455748 hasRelatedWork W2075817299 @default.
- W2103455748 hasRelatedWork W2091436431 @default.
- W2103455748 hasRelatedWork W2463657710 @default.
- W2103455748 hasRelatedWork W2942835415 @default.
- W2103455748 hasRelatedWork W646380683 @default.
- W2103455748 hasVolume "382" @default.
- W2103455748 isParatext "false" @default.
- W2103455748 isRetracted "false" @default.
- W2103455748 magId "2103455748" @default.
- W2103455748 workType "article" @default.