Matches in SemOpenAlex for { <https://semopenalex.org/work/W2071380685> ?p ?o ?g. }
Showing items 1 to 79 of
79
with 100 items per page.
- W2071380685 endingPage "222" @default.
- W2071380685 startingPage "217" @default.
- W2071380685 abstract "Quantum chemical calculations are used to study AlCly−xFx3−y (y = 5 or 6, x = 0,…,y) species that can occur in aluminum electrorefining melts. These theoretical studies are included in a wider research program concerning the chemical instabilities in the bulk of molten salts during the refinement process. Stabilization energies, equilibrium geometries and vibrational frequencies of the complexes are calculated using the Delley functional methodology described in Ref. [1] (B. Delley, J. Chem. Phys., 92 (1990) 508). These computational simulations, discussed and compared with the experimental results demonstrate that density functional calculations can be reliably used in the study of complexes existing in molten salts. Quantum chemical calculations are accurate tools for theoretically predicting structures, physical and chemical properties and vibrational frequencies of known entities as well as unknown compounds." @default.
- W2071380685 created "2016-06-24" @default.
- W2071380685 creator A5051849375 @default.
- W2071380685 creator A5082560359 @default.
- W2071380685 creator A5084461321 @default.
- W2071380685 date "1995-01-01" @default.
- W2071380685 modified "2023-09-25" @default.
- W2071380685 title "Density functional calculations for predicting structures and vibrational frequencies of aluminum chloride-fluoride complexes" @default.
- W2071380685 cites W1516933842 @default.
- W2071380685 cites W1965752441 @default.
- W2071380685 cites W1976127559 @default.
- W2071380685 cites W2064612938 @default.
- W2071380685 cites W2077130904 @default.
- W2071380685 doi "https://doi.org/10.1016/0166-1280(94)03842-9" @default.
- W2071380685 hasPublicationYear "1995" @default.
- W2071380685 type Work @default.
- W2071380685 sameAs 2071380685 @default.
- W2071380685 citedByCount "2" @default.
- W2071380685 crossrefType "journal-article" @default.
- W2071380685 hasAuthorship W2071380685A5051849375 @default.
- W2071380685 hasAuthorship W2071380685A5082560359 @default.
- W2071380685 hasAuthorship W2071380685A5084461321 @default.
- W2071380685 hasConcept C121332964 @default.
- W2071380685 hasConcept C147597530 @default.
- W2071380685 hasConcept C147789679 @default.
- W2071380685 hasConcept C152365726 @default.
- W2071380685 hasConcept C17525397 @default.
- W2071380685 hasConcept C178790620 @default.
- W2071380685 hasConcept C179104552 @default.
- W2071380685 hasConcept C184779094 @default.
- W2071380685 hasConcept C185592680 @default.
- W2071380685 hasConcept C22994065 @default.
- W2071380685 hasConcept C2778695967 @default.
- W2071380685 hasConcept C2780828025 @default.
- W2071380685 hasConcept C2991951333 @default.
- W2071380685 hasConcept C32909587 @default.
- W2071380685 hasConcept C41999313 @default.
- W2071380685 hasConcept C513153333 @default.
- W2071380685 hasConcept C52859227 @default.
- W2071380685 hasConcept C97355855 @default.
- W2071380685 hasConceptScore W2071380685C121332964 @default.
- W2071380685 hasConceptScore W2071380685C147597530 @default.
- W2071380685 hasConceptScore W2071380685C147789679 @default.
- W2071380685 hasConceptScore W2071380685C152365726 @default.
- W2071380685 hasConceptScore W2071380685C17525397 @default.
- W2071380685 hasConceptScore W2071380685C178790620 @default.
- W2071380685 hasConceptScore W2071380685C179104552 @default.
- W2071380685 hasConceptScore W2071380685C184779094 @default.
- W2071380685 hasConceptScore W2071380685C185592680 @default.
- W2071380685 hasConceptScore W2071380685C22994065 @default.
- W2071380685 hasConceptScore W2071380685C2778695967 @default.
- W2071380685 hasConceptScore W2071380685C2780828025 @default.
- W2071380685 hasConceptScore W2071380685C2991951333 @default.
- W2071380685 hasConceptScore W2071380685C32909587 @default.
- W2071380685 hasConceptScore W2071380685C41999313 @default.
- W2071380685 hasConceptScore W2071380685C513153333 @default.
- W2071380685 hasConceptScore W2071380685C52859227 @default.
- W2071380685 hasConceptScore W2071380685C97355855 @default.
- W2071380685 hasIssue "1-3" @default.
- W2071380685 hasLocation W20713806851 @default.
- W2071380685 hasOpenAccess W2071380685 @default.
- W2071380685 hasPrimaryLocation W20713806851 @default.
- W2071380685 hasRelatedWork W2019589842 @default.
- W2071380685 hasRelatedWork W2313131067 @default.
- W2071380685 hasRelatedWork W2349508430 @default.
- W2071380685 hasRelatedWork W2363022470 @default.
- W2071380685 hasRelatedWork W2393650744 @default.
- W2071380685 hasRelatedWork W2559991340 @default.
- W2071380685 hasRelatedWork W2593819759 @default.
- W2071380685 hasRelatedWork W2625257493 @default.
- W2071380685 hasRelatedWork W3037813761 @default.
- W2071380685 hasRelatedWork W3149766269 @default.
- W2071380685 hasVolume "330" @default.
- W2071380685 isParatext "false" @default.
- W2071380685 isRetracted "false" @default.
- W2071380685 magId "2071380685" @default.
- W2071380685 workType "article" @default.