Konu "DFT" için Mühendislik Fakültesi listeleme
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The role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles study
(Institute for Condensed Matter Physics, 2023)The interactions between different layers in van der Waals heterostructures have a significant impact on the electronic and optical characteristics. By utilizing the intrinsic dipole moment of Janus transition metal ... -
Spectroscopic, quantum mechanical studies, ligand protein interactions and photovoltaic efficiency modeling of some bioactive benzothiazolinone acetamide analogs
(Springer International Publishing Ag, 2020)In the present work, the molecules, N-(4-chlorophenyl)-2-[6-(benzoyl)-2-benzothiazolinone-3-yl]acetamide (CBBA), N-(6-methyl-2-pyridyl)-2-[6-(2-chlorobenzoyl)-2-benzothiazolinone-3-yl]acetamide (MCBA), N-(3-Chlorophenyl) ...