Konu "DFT" için WoS İndeksli Yayınlar Koleksiyonu listeleme
Toplam kayıt 4, listelenen: 1-4
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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. ... -
First-principles calculations to investigate electronic, magnetic and half-metallic ferromagnetic properties of full-Heusler Mn2OsSn
(Taylor and Francis, 2023)The structural, electrical, magnetic, and elastic characteristics of the Mn2OsSn full-Heusler compound have all been studied using the full potential linearised augmented plane (FP-LAPW) method. The study's exchange and ... -
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 ... -
Synthesis, Characterization, and DFT Calculations of a New Sulfamethoxazole Schiff Base and Its Metal Complexes
(MDPI, 2023)A new Schiff base, 4-((1E,2E)-3-(furan-2-yl)allylidene)amino)-N-(5-methylisoxazol-3-yl) benzene-sulfonamide (L), was synthesized by thermal condensation of 3-(2-furyl)acrolein and sulfamethoxazole (SMX), and the furan ...