Konu "DFT-D3" için Scopus İndeksli Yayınlar Koleksiyonu listeleme
Toplam kayıt 2, listelenen: 1-2
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Revealing the effect of Co/Cu (d7/d9) cationic doping on an electronic acceptor ZnO nanocage surface for the adsorption of citric acid, vinyl alcohol, and sulfamethoxazole ligands: DFT-D3, QTAIM, IGM-NCI, and MD analysis
(ELSEVIER SCIENCE SA, 2023)The electron-spin duality and propagation of the active sites of free electrons are of interest for adsorbing the guests and fixing them with strong hydrogen bonds (HB). The coherence of the systems with the guests is one ... -
Voltammetric Analysis of Thiram with Bimetallic Nanosensor and Investigation of Adsorption Mechanism by DFT-D3 Method
(ELECTROCHEMICAL SOC INC, 2023)In this study, to detect thiram electrochemically, a simple nanosensor based on a glassy carbon electrode (GCE) modified with green-synthesized Ag and Au nanoparticles was designed. AuNPs@AgNPs/GCE nanosensor gave considerably ...