Konu "DFT" için Scopus İndeksli Yayınlar Koleksiyonu listeleme
Toplam kayıt 7, listelenen: 1-7
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Combined DFT and ionic model computational study of the effect of alkali metal cations on the structure, bonding and properties of molten cryolites, M3AlF6 (M = li, Na, K, Rb, and Cs)
(Taylor and Francis Ltd., 2024)Ionic melts, in the form of ionic liquids and molten salts, are important in many technological aspects such as metal production and energy applications. Cryolite melts constitute an important family especially for the ... -
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 ... -
First-principles calculations to investigate structural, electronic, piezoelectric and optical properties of Sc-Doped GaN
(Springer Nature, 2024)Ab-initio calculations are performed to understand the effect of Sc incorporated into Wurtzite gallium nitride (GaN) on the optical properties to give a systematic idea of the spontaneous polarization Ps in Sc0.5Ga0.5N. ... -
Structural characterization, solvent effects on nuclear magnetic shielding tensors, experimental and theoretical DFT studies on the vibrational and NMR spectra of 3-(acrylamido)phenylboronic acid
(Elsevier, 2015)Structural elucidation of 3-(acrylamido)phenylboronic acid (C9H10BNO3) was carried out with 1H, 13C and HETCOR NMR techniques. Solvent effects on nuclear magnetic shielding tensors were examined with deuterated dimethyl ... -
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 ...