Konu "Density functional theory" için WoS İndeksli Yayınlar Koleksiyonu listeleme
Toplam kayıt 5, listelenen: 1-5
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Ab initio atomistic thermodynamics modeling of adsorption of oxygen on gold and gold-silver surfaces
(2019)A theoretical study of oxygen adsorption on gold and gold-silver surfaces by means of density functional theory (DFT) calculations with an atomistic thermodynamic model is performed. The (111) and (211) facets of gold and ... -
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 ... -
First-principles investigation of CO and CO2 adsorption on gamma-Al2O3 supported monoatomic and diatomic Pt clusters
(Elsevier, 2020)Supported clusters of transition metal atoms are key components of heterogeneous catalysts. Understanding their interaction with small molecular species is therefore an important step in catalyst design. in this work, we ... -
The influence of vacancy-induced local strain on the transport properties in armchair and zigzag graphene nanoribbons
(Iop Publishing Ltd, 2019)We investigate the transport properties of defected graphene nanoribbons with single C vacancy using non-equilibrium Green's function formalism within the tight-binding model approach. the insights derived from the analysis ... -
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 ...