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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
Wed Mar 08 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Preperation and Characterization of 1, 3-Bis (methylsalicylate5-yl diazo) Benzene and Its Complexes with Some of First Period Transition Metals
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In this study azo dye was prepared by the reaction of m-phenylendidiazonium chloride with methyl salicylate, the resultant compound was used as a ligand for complex formation with Fe+2, Cu+2, Zn+2, Ni+2 and Co+2 ions. The prepared ligand was characterized by H1NMR, UV-Vis., And FTIR spectroscopy, CHN analysis, in addition the complexes were characterized by TGA, UV-Vis., FTIR and conductivity methods. The results indicate that the ligand chelated through phenoxy and carboxyl groups as a O4 quadra dentate ligand, the Co complex complet its hexagon coordination by bonding with chlorine and the complex wouid be electrolytic in opposite with rest complexes.

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Antibiotic Resistance of Staphylococcus Sp. Isolated from Air, Surface, Food and Clinical samples Collected from Baghdad Hospital
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Staphylococcus Sp.is the most common type of bacteria found in contamination place, we design this
study to compare the contamination accident between two hospitals in Baghdad.One of them isthe Burns
Specialist Hospital in the Medical CityinRusafa and another one is Al-Karama Hospital in Karkh. The
samples were collected fromOperativeWard No1 (OW1), Operative Ward No2 (OW2), Consulting Pharmacy
(CP), Emergency Room (ER), Reception Room (RR), Women's Ward (WW) and Men's Ward (MW).The
samples were taken from inside each clinical unit, surfaces, food, and air. The results showed that the
number of samples containing Staphylococcus sp. bacteria is 81, including 45 belonging to Al-Karama Burns
Ward Ho

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Publication Date
Mon Dec 18 2017
Journal Name
Al-khwarizmi Engineering Journal
Optimization and Prediction of Process Parameters in SPIF that Affecting on Surface Quality Using Simulated Annealing Algorithm
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Incremental sheet metal forming is a modern technique of sheet metal forming in which a uniform sheet is locally deformed during the progressive action of a forming tool. The tool movement is governed by a CNC milling machine. The tool locally deforms by this way the sheet with pure deformation stretching. In SPIF process, the research is concentrate on the development of predict models for estimate the product quality. Using simulated annealing algorithm (SAA), Surface quality in SPIF has been modeled. In the development of this predictive model, spindle speed, feed rate and step depth have been considered as model parameters. Maximum peak height (Rz) and Arithmetic mean surface roughness (Ra) are used as response parameter to assess th

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Publication Date
Sat Dec 31 2022
Journal Name
Al-kindy College Medical Journal
Assessment of Serum Level of Protein Carbonyl as a Marker of Protein Oxidation in Patients with Type 2 Diabetes Mellitus
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Background: Diabetes mellitus is a chronic disease with an increasing prevalence worldwide and characterized by an increase in oxidative stress and inflammation. The most important factor that is responsible for oxidative stress and production of reactive oxygen species (ROS) is hyperglycemia. The major targets of ROS are proteins. The most common and widely used biomarker of severe oxidative protein damage is protein carbonyl content.

The study was designed to assess the serum level of protein carbonyl as a marker of protein oxidation in patients with type 2 diabetes mellitus and to evaluate the effect of age, body weight, waist circumference, diabetic control and disease duration on the level

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Publication Date
Thu Feb 01 2018
Journal Name
European Journal Of Drug Metabolism And Pharmacokinetics
Effects of Human Sulfotransferase 2A1 Genetic Polymorphisms 3 on the Sulfation of Tibolone
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Publication Date
Mon Jul 07 2025
Journal Name
Al-adab Journal
Western Hermeneutics and Heritage: A Contemporary Study in the Debate of Understanding and Horizon.
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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Cu(I)-Folic Acid Complex A Theoretical and Experimental Study
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Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility. The density functional theory (DFT) as molecular modeling calculations was used to determine the donor atoms of folic acid ligand which appear clearly at oxygen atoms binding to hydrogen. Detection of donation sights is supported by theoretical parameters such as geometry, mulliken population, mulliken charge and HOMO-LUMO gap obtained by DFT calculations.

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Publication Date
Mon Mar 02 2020
Journal Name
Journal Of Applied Research In Higher Education
Proposal of a guide for talent evaluation and management based on a qualitative and three-staged approach
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Purpose

The key objective of the study is to understand the best processes that are currently used in managing talent in Australian higher education (AHE) and design a quantitative measurement of talent management processes (TMPs) for the higher education (HE) sector.

Design/methodology/approach

The three qualitative multi-method studies that are commonly used in empirical studies, namely, brainstorming, focus group discussions and semi-structured individual interviews were considered. Twenty-three individuals from six Australian universities parti

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Publication Date
Mon Feb 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
The impact of strategic innovation components of the application Business process re-engineering: A survey Study of the consultant of a sample of managers and their assistants and consultants in the General Company for Post & Telecommunications
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Abstract:

        Organizations need today to move towards strategic innovation, which means the analysis of positions, especially the challenges faced by the change in the external environment, which makes it imperative for the organization that you reconsider their strategies and orientations and operations, a so-called re-engineering to meet those challenges and pressures. Now this research dilemma intellectual two-dimensional, yet my account in not Take writings and researchers effect strategic innovation in re-engineering business processes, according to science and to inform the researcher, and after the application represented in the non-application of such resear

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Publication Date
Mon Sep 18 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Serum Creatine Activity : A kinetic study in patient of hyper and hypothyroidism
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Serum   Creatine Kinase  (SCK)  activity was  investigated in  hyper

and  hypqtbyroidim objects. Estimated   Levels  were compared  with

healty controls.

Optimizat.im  of SCK. activity  has. been  achieved  using  0.95 mJ  of

the Semtl.l and  25  m  mol/L of -the subslratet creatitie phosphate  . Reaction mixture  was incubated  at 37C for 1 0 minutes . Data obtained were  r:cflects an  elevation in the enzme activity in hyperthyroidism objec. Determination of the physical parameters (Vma-x  and Km). were ol-,tained applying lit1eweaver- l3:urk Plot analysis. All detemi

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