Konu "Density functional theory" için FEF, Kimya Bölümü Koleksiyonu listeleme
Toplam kayıt 2, listelenen: 1-2
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Experimental and theoretical studies on Cu(II) complex of N,N '-disalicylidene-2,3-diaminopyridine ligand reveal indirect evidence for DNA intercalation
(Pergamon-Elsevier Science Ltd, 2016)A potential DNA intercalating Cu(II) complex ([CuL]) of the N,N'-disalicylidene-2,3-diaminopyridine ligand (H2L; dianion =L2- has been synthesized and characterized. the photophysical and the DNA binding behaviors of the ... -
Theoretical determination of electronic, geometric and spectroscopic properties of some 1,2,4-triazol derivatives
(2023)In this study, molecular geometric optimization of five 4,5-dihydro-1H-1,2,4-triazol-5-one derivative compounds was obtained using Density Functional Theory, (DFT, B3LYP)/ Hartree Fock, (HF, B3LYP) methods on the basis set ...