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 acetylene over the CeO2(111) surface. Overall, we find that both activation and reaction energies positively correlate with the increase in the U value. In addition to benchmarking against more accurate theoretical methodologies, we suggest that U values are better optimized against kinetics modelling of experimentally observed profiles of products from the catalytic-assisted system of reactions.
Random laser gain media is synthesized with different types of dye at the same concentration (1×10-3 M) as an active material and silicon dioxide NPs (silica SiO2) as scatter centers through the Sol-Gel technique. The prepared samples are tested with UV–Vis spectroscopy, Fluorescence Spectroscopy, Field Emission Scanning Electron Microscopy (FESEM), and Energy Dispersive X-ray Diffraction (EDX). The end result demonstrates that doped dyes with silica nanoparticles at a concentration of 0.0016 mol/ml have lower absorbance and higher fluorescence spectra than pure dyes. FESEM scans revealed that the morphology of nanocrystalline silica is clusters of nano-sized spherical particles in the range (25-67) nm. It is con
... Show MoreBackground: In the Thermafil as a root canal obturation, system little is known about the effect that varying rates of insertion have on the adaptability of thermoplasticized GP and the amount of apical extrusion. Materials and methods: thirty simulated root canals were obturated with thermafil obturators and Apexit Plus sealer at three different insertion rates. The obturated canals were sectioned at three different levels, the sealer average film thickness for each section was calculated and the amount of apical extrusion for each canal was conducted. Results: the higher adaptability was seen with the faster insertion rate while the slower insertion rate showed fewer tendencies to cause apical extrusion. Conclusions: the intermediate i
... Show MoreThe purpose of this study was to investigate the effect of a Cognitive- Behavioral Training Program in reducing Problems Solving among a sample of education university College Students, the study sample consisted of (50) students were randomly assigned to two groups: experimental, and control; (25) students per group, the results of (ANOVA) revealed that there were significant differences at (p < 0.05) between experimental and control group in Problems Solving level, while there were significant differences between both groups in achievement. The researchers recommended further studies on the other variables which after training students on the method of solving problems and techniques to reduce stress.<
... Show MoreThe global trend towards the use of fair value accounting is increasing, so the current study aimed to maximize the impact of fair value application on achieving relevance and representation faithfulness of accounting information in accordance with the common conceptual framework. To achieve the objective of this study, the researcher has determined in the theoretical framework the relationship of fair value with the characteristics of relevance and representation faithfulness of accounting information and the extent of achieving these characteristics, as well as conducting a field study by preparing a questionnaire distributed to a sample of academics (50) and auditors (50) with a total number of selected participants (100) of acad
... Show MoreThe impact of mental training overlap on the development of some closed and open skills in five-aside football for middle school students, Ayad Ali Hussein, Haidar Abedalameer Habe
This research aims to clarify the importance of an accounting information system that uses artificial intelligence to detect earnings manipulation. The research problem stems from the widespread manipulation of earning in economic entities, especially at the local level, exacerbated by the high financial and administrative corruption rates in Iraq due to fraudulent accounting practices. Since earning manipulation involves intentional fraudulent acts, it is necessary to implement preventive measures to detect and deter such practices. The main hypothesis of the research assumes that an accounting information system based on artificial intelligence cannot effectively detect the manipulation of profits in Iraqi economic entities. The researche
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