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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
Thu Mar 01 2012
Journal Name
Advances In Materials Physics And Chemistry
Study the Effect of Irradiation Time and HF Concentration on Porosity of Porous Silicon and Study Some of the Electrical Properties of Its Based Device
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ABSTRACT Porous silicon has been produced in this work by photochemical etching process (PC). The irradiation has been achieved using ordinary light source (150250 W) power and (875 nm) wavelength. The influence of various irradiation times and HF concentration on porosity of PSi material was investigated by depending on gravimetric measurements. The I-V and C-V characteristics for CdS/PSi structure have been investigated in this work too.

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Publication Date
Thu Jan 04 2024
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Creative accounting practices for supply contracts and the role of internal audit in reducing them: An exploratory study on a sample of industrial companies in Iraq
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Abstract:

                The internal control is the tool through which it is possible to verify and ensure the implementation of tasks in accordance with the established plans and programs and to evaluate the level of performance that is implemented within the different companies.

A guarantee from the supplier with the absence of a specialized technical committee that follows up the stages of implementing the contract and disbursing all amounts of financial dues to the supplier before completing the implementation of the contract and overlooking the non-implementation of some clauses of the contract by the committee in charge of

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Publication Date
Sun Dec 05 2004
Journal Name
Journal Of Physical Education
The evaluate of usage educational method for jump shooting and it effect on speed strength in basketball for specialized students in College Sport of Dayla University
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The research aim to the usage educational method for jump shooting and it effect on speed strength in basketball for the specialist students in College Sport of Dayla University, which used the following statistic treatment (The T.test for compatible specimens), so after statistic treatment which appears theres a tow moral differences in speed strength and jump shooting tests results to (legs & arms) for the before and after tests, and after that the conclusions we positive and the second the special drills effect immaterial speed strength to legs and arms, so the tow researches recommended to looking after the best for educational methods that used in our sport colleges in Iraq.

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Publication Date
Thu Aug 24 2017
Journal Name
Synthesis, Characterization And Antibacterial Activity Of Mixed Ligands Complexes Of Some Metal Ions With 2-aminophenol And Tributylphosphine.
Synthesis, Characterization and antibacterial activity of mixed ligands complexes of some metal ions with 2-aminophenol and tributylphosphine
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Four metal complexes mixed ligand of 2-aminophenol (2-AP) and tributylphosphine (PBu3) were produced in aqueous ethanol with (1:2:2) (M:2-AP:PBu3). The prepared complexes were identified by using flame atomic absorption, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. In addition antibacterial activity of the two ligands and mixed ligand complexes oboist three species of bacteria were also examined. The ligands and their complexes show good bacterial activities. From the obtained data the octahedral geometry was suggested for all prepared complexes.

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Publication Date
Thu Jun 01 2017
Journal Name
Research Journal Of Pharmaceutical, Biological And Chemical Sciences
Synthesis, Characterization and antibacterial activity of mixed ligands complexes of some metal ions with 2-aminophenol and tributylphosphine
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Four metal complexes mixed ligand of 2-aminophenol (2-AP) and tributylphosphine (PBu3) were produced in aqueous ethanol with (1:2:2) (M:2-AP:PBu3). The prepared complexes were identified by using flame atomic absorption, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. In addition antibacterial activity of the two ligands and mixed ligand complexes oboist three species of bacteria were also examined. The ligands and their complexes show good bacterial activities. From the obtained data the octahedral geometry was suggested for all prepared complexes. Keywords: Mixed ligand complexes, spectral studies, 2-aminophenol, tributylphosphine.

Publication Date
Tue Jan 01 2019
Journal Name
Baghdad Science Journal
Synthesis of new five-membered hetrocyclic compounds from 2-furfuryl mercaptan derivative and evaluation of their biological activity
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiomet

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New 2-amino-5-chlorobenzothiazole Derivatives Containing Different Types of Heterocyclic as Antifungal Activity
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Nine new compounds of 2-amino-5-chlorobenzothiazole derivatives were synthesized. These new compounds were formed through the reaction of 2-amino-5-chlorobenzothiazole 1 with ethyl chloroacetate and KOH, which gave an ester derivative 2, followed by refluxing compound 2 with hydrazine hydrate to afford hydrazide derivative 3. The reaction of compound 3 with CS2 and KOH gave 1,3,4-oxadiazole-2-thiol derivative 4, and then the reaction of compound 2 with thiosemicarbazide to produce compound 5  then treated it with 4%NaOH led to ring closure to provide 1,2,4-triazole-3-thiol derivative

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Publication Date
Mon Oct 22 2018
Journal Name
Journal Of Economics And Administrative Sciences
Performance Appraisal of Human Resource Management and Its Effect on Achieving the Organizational Success -A Field Search at the Ministry of Oil-
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The present study addressed "Performance Appraisal of Human Resource Management and Its Effect on Achieving the Organizational Success", for the topics of performance appraisal of human resource management and the organizational success gained an increasing interest being relatively important and modern topics which had a great effect on the future of organizations.

The study aimed at revealing the pattern of appraising the performance of human resource management for the study sample, and whether it was qualified to lead the ministry towards the organizational success, for this purpose two main hypotheses were formulated: 1) there is a positive significant correlation between both variables: performanc

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Publication Date
Wed Jul 23 2025
Journal Name
Journal Of Physical Education
The Effect of Compound Physical and Skill Exercises on the Development of Explosive Strength and Some Offensive Skills for Basketball Players U18
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Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
The Acute and Chronic Toxicity of Copper on The Behavioral Responses and Hematological Parameters of Freshwater Fish, Common Carp (Cyprinus carpio L.)
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The present study was conducted to examine toxicological effects of copper sulfate (Cu) in common carp fish (Cyprinus carpio L.). The LC50 (median lethal concentrations) of copper on Cyprinus carpio were 3.64, 3.36, 3.04, 2.65 mg/L respectively. In general, behavioral responses of the fishes exposed to copper included uncontrolled swimming, erratic movements, loss of balance, swam near the water surface with sudden jerky movements. Haematological parameters such, red blood cells (RBC), white blood cells (WBC), haemoglobin (Hb), Packed cell volume (PCV), mean cell volume (MCV) mean cell haemoglobin (MCH), and mean corpuscular hemoglobin concentration (MCHC) were studied. The obtained results indicated that the (RBC) and (WBC) have increas

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