Advanced Physical and Chemical Molecular Interactions

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• ZEHRA ÖZLEM KESKİN ÖZKAYA

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To predict phase transitions in ceramics and minerals from molecular dynamics simulations, we have developed a force field in which the charges are allowed to readjust instantaneously to the atomic configurations. These charges are calculated using the charge equilibration (QEq) method. In addition to electrostatics,…

• ERSAN DEMİRALP

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• SAVAŞ KAYA

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• ERSAN DEMİRALP

Acrylamide/itaconic acid hydrogels in the form of rods are prepared by γ-irradiation of ternary mixtures of acrylamide/itaconic acid/water with 2.00–5.71 kGy γ-rays. Spectroscopic and thermal characterization of the copolymers were examined. Dynamic and equilibrium swelling behavior of superabsorbent acrylamide/itacon…

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• TUNCER YALÇINYUVA

In this study, adsorptions of uranyl ions from two different aqueous uranyl solutions by acrylamide-itaconic acid hydrogels were investigated by a spectroscopic method. The hydrogels were prepared by irradiating with γ-radiation. In the experiment of uranyl ions adsorption, Type II adsorption was found. One gram of ac…

• ERDENER KARADAĞ

In this study, adsorptions of uranyl ions from two different aqueous uranyl solutions by acrylamide-itaconic acid hydrogels were investigated by a spectroscopic method. The hydrogels were prepared by irradiating with γ-radiation. In the experiment of uranyl ions adsorption, Type II adsorption was found. One gram of ac…

In this study, adsorptions of uranyl ions from two different aqueous uranyl solutions by acrylamide-itaconic acid hydrogels were investigated by a spectroscopic method. The hydrogels were prepared by irradiating with γ-radiation. In the experiment of uranyl ions adsorption, Type II adsorption was found. One gram of ac…

• DURSUN SARAYDIN

Ab initio SCF-MO calculations have been carried out for formic, thioformic and dithioformic acids using the 6–31G* basis set. Fully optimized geometries, atomic charges, relative stabilities and harmonic force fields for s-cis and s-trans conformers of these molecules have been determined and the effects of oxygen-by-…

• RUI FAUSTO MARTINS RIBEIRO DA SILVA LOURENÇO

We perform accurate four-component calculations for heavy closed-shell diatomic molecules in the framework of relativistic density functional theory using local and gradient corrected density functional schemes. As examples we have chosen Cu2, Ag2, Au2, Tl2, Pb2, Bi2, and Pt2. The potential energy curves show the qual…

• TURGUT BAŞTUĞ