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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
Mon Jul 01 2019
Journal Name
Journal Of Educational And Psychological Researches
The Impact of Strategy 3-2-1 in acquiring Concepts of Sociology of fourth grade students: The Impact of Strategy 3-2-1 in acquiring Concepts of Sociology of fourth grade students
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Abstract

The current research aims to identify the impact of triangular bridging strategy in the acquisition of sociology of fourth-stage students. To achieve the research objective, the following null hypotheses were adopted: there are no statistically significant differences at a significance level (0, 05) between the average grades of the experimental group students who studied the triangular bridging strategy in acquiring concepts of sociology and average grades of the control group. The researcher has selected the fourth-stage students from Alexandronah School for girls that s related to the Directorate General of Baghdad the sample consisted of (87) students at litera

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
A Theoretical Investigation of Chemical Bonding of a Heterometallic Trinuclear Cluster Containing Iridium and Ruthenium: [(Cp*Ir) (CpRu)2 (μ3-H) (μ-H)3] by QTAIM Approach
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  Numerous integral and local electron density’s topological parameters of significant metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp* Ir) (Cp Ru)23-H) (μ-H)3]1 (Cp = η5 -C5Me5), (Cp* = η5 -C5Me4Et) were calculated and interpreted by using the quantum theory of atoms in molecules (QTAIM). The properties of bond critical points such as the delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density 2ρ(r), the local energy density

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Publication Date
Fri Oct 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Institutional Performance Assessment using a model of the European Foundation for Quality Management (EFQM) A case study at an organization
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The study aims to use the European Excellence Model (EFQM) in assessing the institutional performance of the National Center for Administrative Development and Information Technology in order to determine the gap between the actual reality of the performance of the Center and the standards adopted in the model, in order to know the extent to which the Center seeks to achieve excellence in performance to improve the level of services provided and the adoption of methods Modern and contemporary management in the evaluation of its institutional performance.

The problem of the study was the absence of an institutional performance evaluation system at the centre whereby weaknesses (areas of improvement) and st

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Publication Date
Sun Apr 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Designing and Application of Mathematical Model A Multi – Objectives for Assessment The Quality Of The Project : A Case Study at Saad Public Construction Company
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Abstract

This research aims to design a multi-objective mathematical model to assess the project quality based on three criteria: time, cost and performance. This model has been applied in one of the major projects formations of the Saad Public Company which enables to completion the project on time at an additional cost that would be within the estimated budget with a satisfactory level of the performance which match with consumer requirements. The problem of research is to ensure that the project is completed with the required quality Is subject to constraints, such as time, cost and performance, so this requires prioritizing multiple goals. The project

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Publication Date
Thu Jul 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis, Characterization and Biological Activity Study for Some New Metals Complexes with (3Z,3'E)-3,3'-(((2E,5E)-hexane-2,5-diylidene)bis(hydrazine-2,1-diylidene))bis(indolin-2-one)
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Our recent work displays the successful preparation of Schiff_bases that carried out between hexane-2,5-dione and 2 moles of (Z)-3-hydrazineylideneindolin-2-one forming in Schiff-bases-(L), Which in turn allowed combining with each of the next metal ions: (M2+) = Ni, Mn, Zn, Cu and Co forming complexes_ in high stability. The formation of resulting Schiff_ bases (L) is detected spectrally using LC_Mss which gave approximately matching results with theoretical incomes, 1HNMR proves the founding of doublet signal of (2H) for 2NH, FTIR indicates the occurrence of two interfered imine bands and UV-VIS mean is also indecates the formation of ligand. On the other hand, complexes-based-Schiff were characterized using the s

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Publication Date
Mon Apr 01 2019
Journal Name
Applied Water Science
Hydrochemistry as a tool for interpreting brine origin and chemical equilibrium in oilfields: Zubair reservoir southern Iraq case study
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Publication Date
Sat Sep 28 2019
Journal Name
Asian Journal Of Chemistry
Preparation, Spectroscopic Characterization and Theoretical Studies of Transition Metal Complexes with 1-[(2-(1H-indol-3-yl)ethylimino)methyl]naphthalene-2-ol Ligand
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A new Schiff base [1-((2-(1H-indol-3-yl)ethylimino)methyl)naphthalene-2-ol] (HL) has been synthesized by condensing (2-hydroxy-1-naphthaldehyde) with (2-(1H-indol-3-yl)ethylamine). In turn, its transition metal complexes were prepared having the general formula; [Pt(IV)Cl2(L)2], [Re(V)Cl2(L)2]Cl and [Pd(L)2], 2K[M(II)Cl2(L)2] where M(II) = Co, Ni, Cu] are reported. Ligand as well as metal complexes are characterized by spectroscopic techniques such as FT-IR, UV-visible, 13C & 1H NMR, mass, elemental analysis. The results suggested that the ligand behaves like a bidentate ligand for all the synthesized complexes. On the other hand, theoretical studies of the ligand as well its metal complexes were conducted at gas phase using Hyp

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Publication Date
Tue Sep 01 2015
Journal Name
Journal Of Engineering
Experimental Study on the Effect of Using Metallic Brushes on the Charging and Discharging Time of Thermal Energy Storage Unit
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Phase change materials are known to be good in use in latent heat thermal energy storage (LHTES) systems, but one of their drawbacks is the slow melting and solidification processes. So that, in this work, enhancing heat transfer of phase change material is studied experimentally for in charging and discharging processes by the addition of high thermal conductive material such as copper in the form of brushes, which were added in both PCM and air sides. The additions of brushes have been carried out with different void fractions (97%, 94% and 90%) and the effect of four different air velocities was tested. The results indicate that the minimum brush void fraction gave the maximum heat transfer in PCM and reduced the time

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Publication Date
Tue May 31 2022
Journal Name
Journal Of Positive School Psychology
Self-Society Conflict in Angie Thomas’ the Hate U Give: A Critical Discourse Analysis
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Publication Date
Sun Jan 01 2012
Journal Name
Chemistry And Materials Research
Synthesis ,characterization and antibacterial activity of mixed ligand complexes of some metals with 1-nitroso-2-naphthol and Lphenylalanine
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