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Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl
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The Films of CdTe:Zn were prepared on a glass by using vacuum vapor deposition technique .The x-ray diffraction pattern revealed that the films have polycrystalline with FCC structure and the preferred orientation was along (111) plane. The films were exposed to a low dose of gamma ray.(5µCi for 30 days) Transmission and absorptance spectra were recorded in the range of (400-1100) nm before and after irradiation. It was found that irradiation has a clear effect on the optical and structural properties which include the transmition and absorption spectra, extinction coefficient, refractive index, and the energy gap.
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The notion of a Tˉ-pure sub-act and so Tˉ-pure sub-act relative to sub-act are introduced. Some properties of these concepts have been studied.
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