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Influence of the variation in the Hubbard parameter (<i>U</i>) on activation energies of CeO<sub>2</sub>-catalysed reactions
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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 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.

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Publication Date
Sun Sep 04 2011
Journal Name
Baghdad Science Journal
Synthesis, characterization and spectroscopic studies on Schiff base complexes of 1-phenyl-2, 3-dimethyl-4-amino-5-oxo-pyrazole with salicylaldehyde with some divalent transition metals
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In this research, the preparation of bidentate Schiff base was carried out via the condensation reaction of both the salicylaldehyde with 1-phenyl-2,3-dimethyl-4-amino-5-oxo-pyrazole to form the ligand (L). The mentioned ligand was used to prepare complexes with transition metal ions Mn(II), Co(II), Ni(II), Cu(II) and Zn(II). The resulting complexes were separated and characterized by FTIR and UV-Vis spectroscopic technique. Elemental analysis for Carbon, Hydrogen and Nitrogen elements, electronic spectra of the ligand and complexes were obtained, and the magnetic susceptibility tests were also achieved to measure the dipole moments. The molar conductivities were also measured and determination of chlorine content in the complexes and

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Publication Date
Wed Dec 30 2015
Journal Name
College Of Islamic Sciences
What is the contract of cultivating the land of the waqf in Islamic jurisprudence and the Algerian Awqaf law
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What is the contract of cultivating the land of the waqf in Islamic jurisprudence and the Algerian Awqaf law

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Publication Date
Wed Jun 20 2018
Journal Name
Al-academy
The Performance of the Actor (Sami Abdul-Hameed) in the Picturesque Theatre of the play Director (Salah AL-Kassab)
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The researches discusses the style of acting used by (Sami Abdul-Hameed) in one of the play director (Salah AL-Kassab) production whine he called; Picturesque.
The problem of this research is to discover the differences between the performance of (Sami Abdul-Hameed) in the Picturesque Theatre and the other theatre.
The goal of the research is to get to know the style of acting used in (king Lear) directed by (Salah AL-Kassab).
After defining the term (picturesque theatre), the researcher discusses the elements of the Visual theatre and the components of the stage picture according to (Alexander Dean) and he refers to those well-known director who had emphasized the Visual elements. Such as (Gordon Grieg) and (Franco Zeferrel

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Publication Date
Thu Aug 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
The use of the Biz method and classical methods in estimating the parameters of the binary logistic regression model
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Abstract

          Binary logistic regression model used in data classification and it is the strongest most flexible tool in study cases variable response binary when compared to linear regression. In this research, some classic methods were used to estimate parameters binary logistic regression model, included the maximum likelihood method, minimum chi-square method, weighted least squares, with bayes estimation , to choose the best method of estimation by default values to estimate parameters according two different models of general linear regression models ,and different s

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Publication Date
Wed Dec 30 2015
Journal Name
College Of Islamic Sciences
The Jews of the East in the journey of Benjamin and the Andalusian Alttali (d. 586 AH): (دراسة تحليلية)
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Because of the diverse circumstances in Andalusia, the Jews lost much of the atmosphere of freedom and coexistence, which they enjoyed under Islamic rule there, to leave more Jews in the sixth century AH, under Spanish rule abolishing the existence of the other. And to impose his negativity with unjust domination. What motivated the people of Judaism; to turn their faces on the Islamic East; according to the coexistence climates that glorified various religions. It has emerged in this regard Benjamin Title (d. 685 e), who made a long journey to the east, recorded in the texts of the traveler, what will be shown research, God willing.

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Publication Date
Sun May 02 2021
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The role of economic development efforts in the structural imbalances of the Iraqi economy for the period (2007-2018)
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Sustainable development is launched through the interaction between the economy and natural resources and preserving them from exhaustion as well as the efficient management of natural and social resources and includes a diversified economic condition and thus is the focus of attention to the development of economic structures, which is intended to improve the level of human well-being by increasing its share in the necessary goods and services and their relationship With economic growth, which is the most important driver of economic transformation, because it reflects the ability of society and increasing its productive capabilities and investing in the optimal way Although the Iraqi economy is considered one of the diversified

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Publication Date
Wed Feb 28 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
The Effects of -806 T/C and -857 T/C Single Nucleotide Polymorphisms in the TNF-α Gene on Rheumatoid Arthritis Severity and Inflammatory Markers
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Background: Polymorphisms in the TNF-α gene affect the development and progression of rheumatoid arthritis. Objective: To investigate the associations between (-806 T/C) and (-857 T/C) SNPs with rheumatoid arthritis severity and susceptibility in a sample of Iraqi patients. Methods: A case-control study was conducted in Baghdad, Iraq. Twenty healthy controls and 63 patients confirmed to be newly diagnosed with rheumatoid arthritis were included. Those are divided into two groups (patients and controls), and the patients were further subdivided into severe and mild-moderate groups. Samples from those participants were analyzed for clinical and inflammatory parameter measurements. Genotyping by the Sanger method was performed to stu

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Publication Date
Thu Feb 21 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Role of Re-engineering Business Processes in Continuous Improvement: Exploratory Statement of The Views of a Sample of The Faculties in The Law, Administration and Economy- University of Baghdad
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The present study aimed to investigate the effect of re-operations engineering business in continuous improvement, as the rapid development of service activities generally private and the great diversity in the goals of its operations and programs of the university and the service has led to the increasing importance of re-operations engineering business as well as continuous improvement so began to study the relationship between the re engineering and continuous improvement of university service, and applied study on a sample of professors from the faculties of administration, economics and law. Find and reach to several conclusions, notably that the preparation of the teaching staff training sessions on how to use modern teaching

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Publication Date
Tue May 06 2014
Journal Name
Plos One
Gastroprotective Activity of Ethyl-4-[(3,5-di-tert-butyl-2-hydroxybenzylidene) Amino]benzoate against Ethanol-Induced Gastric Mucosal Ulcer in Rats
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The study was carried out to determine the cytotoxic, antioxidant and gastro-protective effect of ethyl-4-[(3,5-di-tert-butyl-2-hydroxybenzylid ene)amino] benzoate (ETHAB) in rats.

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Publication Date
Fri Jan 01 2016
Journal Name
Procedia Economics And Finance
The Mediating Role of Knowledge Sharing on Relationship between IT Capability and IT Support as Predictors of Innovation Performance: An Empirical Study on Mobile Companies in Iraq
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