Browsing Meslek Yüksekokulları by Subject "DFT"

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Comparative dft study of a ruthenium complex

Binbay, Nil Ertekin (Turkish Chemical Society, 2020)

A comparative density functional theory (DFT) study of the Ruthenium complex (pentamethylcyclopentadienyl)(diisopropylmethylphosphine)(chloro)(trichlorosilyl)ruthenium hydride is reported. The molecule contains a ruthenium ...
Effect of initial configuration on DFT calculations for transition metal complexes

Binbay, Nil E.; Binbay, Veysel; Aydemir, Murat; Durap, Feyyaz; Meriç, Nermin; Kayan, Cezmi; Arslan, Nevin (Osman SAĞDIÇ, 2019)

Computational methods, which solves the Schrödinger’s equation for molecules, have become an indispensable tool in last decades.And Density Functional Theory is one of the most used, and most effective computational ...