Konu "Density functional theory" için Scopus İndeksli Yayınlar Koleksiyonu listeleme
Toplam kayıt 2, listelenen: 1-2
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Molecular structure, spectroscopic and density functional studies on 2-{[(5-nitrothiophen-2-yl)methylidene]amino}phenol
(Elsevier GmbH, 2019)The characterization of 2-{[(5-nitrothiophen-2-yl)methylidene]amino}phenol Schiff base was performed by FTIR and UV–vis spectroscopic techniques. Theoretical computations of the molecular structure and frequencies of ... -
Pressure effects on structural, electronic and anisotopic elastic properties of Si doped RuGe compound with different concentrations by first-principles calculations
(Elsevier Science Sa, 2022)In this study, we have performed first-principles density functional theory (DFT) calculations to investigate pressure and composition effects on the structural, elastic, and electronic properties of silicon doped RuGe ...