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DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
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This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study. The results portray satisfactory geometrical parameters for bulk CoCu2O3, and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.

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Publication Date
Thu Nov 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
The research is based on a thesis not discussed: Test the strategy of the General Organization based on the model Wichler and Bakov A case study at the Iraqi Ministry of Interior
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The study aimed at identifying the strategic gaps in the actual reality of the management of public organizations investigated to determine the strategy used based on the study model. The study relied on the variable of the general organization strategy in its dimensions (the general organization strategy, the organization's political strategy and the defense strategy of the organization) The sample of the study was (General Directorate of Traffic, Civil Status Directorate and Civil Defense Directorate), formations affiliated to the Ministry of the Interior, for the importance of the activity carried out by these public organizations by providing them In order to translate the answers into a quantitative expression in the analysi

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Publication Date
Sat Sep 25 2021
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization Of Some Metal Complexes With 3-(Benzo[d]Thaizole-2-Yl)-9-Oxo-6,7,7a,9-Tertrahydro-2H-2,10:4,7-Diepoxyfuro [3,2-f][1,5,3] Dioxazonine–2,4 (3H)–Dicarboxylic Acid. Hydro-chloride (L–as–am) and Study their Biological Activity
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The reaction of 2-amino-benzothiazole with bis [O,O-2,3,O,O – 5,6 – (chloro(carboxylic) methiylidene) ] – L – ascorbic acid (L-AsCl2) gave new product 3-(Benzo[d]Thaizole-2-Yl) – 9-Oxo-6,7,7a,9-Tertrahydro-2H-2,10:4,7-Diepoxyfuro [3,2-f][1,5,3] Dioxazonine – 2,4 (3H) – Dicarboxylic Acid, Hydro-chloride (L-as-am)), which has been insulated and identified by (C, H, N) elemental microanalysis (Ft-IR),(U.v–vis), mass spectroscopy and H-NMR techniques. The (L-as am) ligand complexes were obtained by the reaction of (L-as-am) with [M(II) = Co,Ni,Cu, and Zn] metal ions. The synthesized complexes are characterized by Uv–Visible (Ft –IR), mass spectroscopy molar ratio, molar conductivity, and Magnetic susceptibility techniques. (

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Publication Date
Sat Jul 01 2023
Journal Name
Heliyon
Effect of plasma surface treatment of three different CAD/CAM materials on the micro shear bond strength with resin cement (A comparative in vitro study)
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Objectives: This study aimed to evaluate and compare the effect of plasma treatment versus conventional treatment on the micro shear bond strength (μSBS), surface roughness, and wettability of three different CAD/CAM materials. Materials and methods: Sixty cylindrical specimens (5 mm diameter ×3 mm height) were prepared from three different CAD/CAM materials: Group A: Zirconia, Group B: Lithium disilicate, and Group C: Resin nano-ceramic. Each group was subdivided into two subgroups according to surface treatment used: Subgroup I: Conventional treatment, zirconia was sandblasted with Al2O3, while lithium disilicate and resin nano-ceramic were etched with hydrofluoric acid. Subgroup II: Plasma treatment, the surface of each material was tr

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Publication Date
Sun Mar 01 2015
Journal Name
Baghdad Science Journal
Synthesis of Mixed Ligand Complexes of M(II) Dithiocarbamato Derivative and 2,2'-bipyridyl and Study their Cytotoxic Effect Against HepG2 Cell Line in vitro
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Mixed ligand of Co and Ni (II) complexes were prepared from [5-(p-nitrophenyl)-4/-phenyl-1,2,4-triazole-3-dithiocarbamato hydrazide](TRZ.DTC) as primary ligand and 2,2'-bipyridyl (bipy) as a co-ligand with metal salts. These complexes were analytically and spectroscopically characterized in solid state by elemental analyses, flame atomic absorption, magnetic susceptibility and molar conductance measurements, as well as by UV–Vis and FTIR spectroscopy. Infrared, ultra violet spectra reveal a bidentate coordination of the two ligands with metal ions 1:1:1 mole ratio. Room temperature magnetic moments and solid reflectance spectra data indicate paramagnetic complexes with five-coordinate square pyramidal geometry for nickel (II) comple

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Publication Date
Sat Apr 06 2024
Journal Name
Al- Anbar Medical Journal
Metastatic Ovarian Tumor from Incidental Renal Cell Carcinoma: A Case Report and Literature Review
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Publication Date
Tue Dec 31 2024
Journal Name
Journal Of Emergency Medicine, Trauma And Acute Care
Diagnostic ability of salivary TNF-α and RANKL to differentiate periodontitis from periodontal health (case-control study)
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Background

Periodontitis is a chronic inflammation affecting the tooth-supporting periodontal tissues. It is diagnosed by measuring periodontal parameters. However, documenting this data takes effort and may not discover early periodontitis. Biomarkers may help diagnose and assess periodontitis. This study aimed to evaluate the potential diagnostic of the salivary tumor necrosis factor-α (TNF-α) and receptor-activator of nuclear factor ĸ-B-ligand (RANKL) in distinguishing between periodontitis and healthy periodontium.

Methods

The

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Publication Date
Tue Sep 01 2009
Journal Name
Journal Of Economics And Administrative Sciences
Thefts in hospitals and the factors affecting themA case study in the Department of Health Baghdad - Rusafa
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Employee Stealing or internal theft is considered from the passive practices that can’t be denied or be hidden, In spite of the hospital privacy as a serving organization that works 24\7 and deleing with human lives, they weren’t infallible from that kind of practice. To prevent or reduce this practice, it was important to search for the organizational and behavioral factors influencing internal thefts. The study problem briefly is to reach the most organizational and behavioral factors influencing internal theft, in governmental hospitals in Baghdad Rusafa Health district, this was done by analyzing (20) administrative cases of thefts occurred in the District, also a sample of (60) specialist Doctor’s opinion work, in (3) hospital

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Publication Date
Sat Feb 01 2014
Journal Name
American University Of Sharjah (aus) "second International Conference On Sustainable Systems And The Environmental (isse14)
Correlating BOD5 and COD of Sewage in Wastewater Treatment Plants; Case study Al- Diwaniyah WWTP in Iraq
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This study aims to establish an empirical correlation between biochemical oxygen demand (BOD5) and chemical oxygen demand (COD) of the sewage flowing in Al-Diwaniyah wastewater treatment plant. The strength of the wastewater entering the plant varied from medium to high. High concentrations of BOD5 and COD in the effluent were obtained due to the poor performance of the plant. This was observed from the BOD5 /COD ratios that did not confirm with the typical ratios for the treated sewage. To improve the performance of this plant, regression equations for BOD5 and COD removal percentages were suggested which can be used to facilitate rapid effluent assessment or optimal process control. The equations relating the percentage removal of

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Publication Date
Sun Jul 12 2020
Journal Name
International Journal Of Research In Social Sciences And Humanities
RISK MANAGEMENT AND ITS REFLECTION ON THE QUALITY OF MUNICIPAL SERVICE, CASE STUDY IN SALAHALDDIN SEWERAGE DIRECTORATE
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The current research aims to identify the risk management and its impact on the quality of service in the Salahalddin Sewerage Directorate, This is due to the great impact that the service provided by this institution plays in preserving health and the environment in the community, which has faced many administrative challenges, problems and issues as a result of the rapid and continuous environmental changes, and therefore, the adoption of administrative concepts such as risk management and knowledge of their impact on the quality of the municipal service is necessary to reach this service To the required levels. To achieve the research objectives, two main hypotheses have been formulated, the first of which is to find the extent of the li

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Publication Date
Sun Jan 27 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The impact of systems and information technology on stock market activity: Case study in Iraq stock market
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Financial markets play an important role in the economy, as it contributes to the financial and economic system of the state stability, as it reduces the adoption of the companies on the loans granted by the banks, as financial markets contribute to attracting and channeling savings to small savers who will be able to buy a number of shares proportional to their savings, It also provides them the place of exchange, and play technology and information systems an important role in facilitating exchanges and increased market activity, in this research touched on the importance of information technology in effect on the activity of the financial markets. Research is divided into three demands of the first concept of eating and the importance

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