Konu "DFT" için Deniz Ulaştırma İşletme Mühendisliği Bölümü Koleksiyonu listeleme
Toplam kayıt 2, listelenen: 1-2
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Dissolution of alumina in cryolite melts: a conceptual DFT study
(Tübitak, 2022)Interactions between alumina and cryolite clusters were investigated using chemical reactivity descriptors based on conceptual DFT such as global hardness, η, global softness, S, fukui functions, f, and local softness, s. ... -
Structure and bonding in cryolitic melts a combined study by density functional theory and ionic model calculations
(Elsevier, 2022)Present study aims to analyze the nature of the bonding of ion pairs and formation of Al(III) fluorocomplexes by discussing the detailed ion pair interactions for various microclusters on AlF3/NaF solutions (cryolitic ...