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.
research objectives to:
1. identify the social, economic and cultural factors affecting consumption.
2. detect the consumption culture among the population in the city of Erbil.
3. Identify the GATT consumer protection and rights.
The most important results:
1. that there is variation in the answers of respondents about keep up with modernity in the basic consumption (necessary), it swallowed the proportion of yes answers about keep up with modernity in food consumption (72%), and is an indication of growing consumer awareness of the individual in the side of nutrition. The clothing on the side of the proportion of yes answers amounted to (85%), in the health field note that the percentage of yes answers (83%), who are abr
Methotrexate (MTX) is one of the most effective medications to treat rheumatoid arthritis (RA).Aserum of 60 Iraqi male patients suffering from RA as (G1) was newly diagnosis and the same patient in G1 after taking MTX as G2 and 40 Iraqi male healthy control as G3. Nesfatin-1 (Nf-1) is belong to the adipokine family withpleiotropic effect. Nf-1 has been found in different tissues, including stomach, pancreas, bone cells, cartilage and heart. Retinol binding protein (RBP4) was known as transpoter of retinol from its storage sites in the liver to the extrahepatic tissues. Moreover, RBP4 acts as adipokine and contributes in the pathophsyology of prototypic inflammatory disease, rheumatoid arthritis (RA). The results showed a significant increas
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The emergence of artistic movements in Western countries was after the period of modernity. They have introduced a great dialectical problem at the level of thought and discourse, which necessitated a change in the course of the aesthetic discourse into new visions. Thus, the present research aims to identify the aesthetic discourse of pop artists' Art and its representations in the outputs of the students of the Department of Art Education. The theoretical framework included two sections: the first one, what is the aesthetic discourse and the second is the educational bases of the students' outputs. The procedures of the current research included the analytical descriptive approach. The research sample consisted of (4) outputs chosen ac
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In this paper, some relations between the flows and the Enveloping Semi-group were studied. It allows to associate some properties on the topological compactification to any pointed flows. These relations enable us to study a number of the properties of the principles of flows corresponding with using algebric properties. Also in this paper proofs to some theorems of these relations are given.
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The research aimed to diagnose and interpretation of impact nature between Communities of practice dimensions (participation and spreading knowledge, confidence, social capital build) deportation strategic change choices (reengineering business process, business re-structuring, business innovation) in construction companies in the Iraqi Ministry of Construction and Housing, the research tested 4 construction companies working in investing sector in Iraq, the research applied on a sample of 102 persons who participated in Communities of practice distributed in several administrative levels (directors, division directors, project directors and engineers) the research used questionnaire as a main tool for dat
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Current research aims to know the personality traits of gifted
and has been the preparation , students in the Hashemite Kingdom of Jordan
pedagogy of talented ) 60 ( views of a sample of of the search tool of the
And has been applied to the . items ) 52 ( formed from the search tool , teachers
sample, and after treatment results reached statistical research results and the
researcher presented a number of recommendations including:
: Recommendations
1. Need for the development and rehabilitation of mentally gifted and structure
their characters in line and mental abilities and knowledge.
ams and psychological guidance for personal Preparation of scientific progr . 2
. development for the gifted
3. Work to