Konu "DFT" için Fen Edebiyat Fakültesi listeleme
Toplam kayıt 2, listelenen: 1-2
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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 ... -
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 ...