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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
Tue Oct 31 2023
Journal Name
Malaysian Journal Of Science
SYNTHESIS, PHYSICOCHEMICAL ELUCIDATION AND BIOLOGICAL SCREENING STUDY OF NEW LIGAND DERIVED FROM 5,6-O-ISO PROPYLIDENE-L-ASCORBIC ACID AND ITS METAL(II) COMPLEXES
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A simple chemistry method approach was used to synthesise new ligand derivate from L-ascorbic acid and its complexes. All of them were water-soluble and are used quite extensively in the medical and pharmaceutical fields. This study synthesised the new ligand derivative from L-ascorbic acid-base using the following steps: A 5,6-O-isopropylidene-L-ascorbic acid was prepared by reacting dry acetone with L-ascorbic acid followed by reacting it with trichloroacetic acid to yield [chloro(carboxylic)methylidene]-5,6-O-isopropylidene-L-ascorbic acid in the second stage. In the third stage, the derivative was reacted with (methyl(6-methyl-2-pyridylmethyl)amine to create a new ligand (ONMILA). This novel ligand was identified using a number

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Publication Date
Thu Mar 13 2025
Journal Name
Journal Of Lifestyle And Sdgs Review
Enhancing Sustainability Reporting in Green Universities Through Social Media: A Case Study of Baghdad University on Advancing SDG
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Objectives: This study aims to evaluate the role of social media in promoting awareness of green university initiatives and assess the effectiveness of sustainability reports in engaging students at Baghdad University. In alignment with Sustainable Development Goal 12 (Responsible Consumption and Production),It seeks to provide recommendations for enhancing digital platforms for sustainability communication.   Theoretical Framework: The study is grounded in the Green University Model, Social Media Engagement Theory, and the Sustainability Reporting Framework, which emphasize integrating sustainable practices in education, using digital platforms for community engagement, and leveraging sustainability reports for transparency and

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Publication Date
Fri May 01 2015
Journal Name
Ieee Transactions On Microwave Theory And Techniques
On the Design of Gyroelectric Resonators and Circulators Using a Magnetically Biased 2-D Electron Gas (2-DEG)
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Publication Date
Sat Jul 22 2023
Journal Name
Journal Of Engineering
Surface Free Energy for the Evaluation of Asphalt Binder Stripping
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Stripping is one of the major distresses within asphalt concrete pavements caused due to penetration of water within the interface of asphalt-aggregate matrix. In this work, one grade of asphalt cement (40-50) was mixed with variable percentages of three types of additives (fly ash, fumed silica, and phosphogypsum) to obtained an modified asphalt cement to resist the effect of stripping phenomena .The specimens have been tested for physical properties according to AASHTO. The surface free energy has been measured by using two methods namely, the wilhelmy technique and the Sessile drop method according to NCHRP-104
procedures. Samples of asphalt concrete using different asphalt cement and modified asphalt cement percentages(4.1,4.6 an

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Publication Date
Thu Mar 12 2020
Journal Name
Al-khwarizmi Engineering Journal
The Influence of ProcessVariables for MillingSculptured Surfaces on Surface Roughness
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Increasing the variety of products that are being designed with sculptured surfaces, efficient machining of these surfaces has become more important in many manufacturing industries. The objective of the present work is the investigation of milling parameters for the sculptured surfacesthat effecting of surface roughness during machining of Al-alloy. The machining operation implemented on C-TEK CNC milling machine. The influence of the selected variables on the chosen characteristics have been accomplished using Taguchi design approach, also ANOVA had been utilized to evaluate the contributionsof each parameter on proc

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Publication Date
Wed Oct 14 2026
Journal Name
Journal Of Engineering
Assessment of Equivalent Grain Diameter for Soil Specific Surface Determination
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Publication Date
Mon Jan 11 2016
Journal Name
مجلة كلية التربية الاساسية
Synthesis and Characterization of Some Metal Complexes of [4- chloro-N- 1,5-dimethy l-3-oxo-2- phenyl-2,3-dihydro-1H-pyrazol-4- ylcarbamothioyl(benzamide)
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A new ligand [4-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3- dihydro-1H-pyrazol-4-ylcarb amothioyl) benzamide] (CAP) was synthesized by reaction of P-ChloroBenzoyl isothio cyanate with 4- aminoantipyrine,The ligand was characterized by micro elemental analysis C.H.N.S.,FT-IR,UV-Vis and1H13CNMR spectra, some transition metals complex of this ligand were prepared and characterized by FT-IR, UV-Vis spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From the obtained results the molecular formula of all prepared complexes were [M(CAP)2(H2O)2]Cl2(M+2 =Mn, Co, Ni, Cu, Zn, Cd and Hg),the proposed geometrical structure for all complexes were octahedral

Publication Date
Tue Feb 20 2024
Journal Name
Global Heart
Peer Support for Type 2 Diabetes Management in Low- and Middle-Income Countries (LMICs): A Scoping Review
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Background: Although there is evidence of peer support in high-income countries, the use of peer support as an intervention for cardiometabolic disease management, including type 2 diabetes (T2DM), in low- and middle-income countries (LMICs), is unclear. Methods: A scoping review methodology was used to search the databases MEDLINE, Embase, Emcare, PsycINFO, LILACS, CDSR, and CENTRAL. Results: Twenty-eight studies were included in this scoping review. Of these, 67% were developed in Asia, 22% in Africa, and 11% in the Americas. The definition of peer support varied; however, peer support offered a social and emotional dimension to help individuals cope with negative emotions and barriers while promoting disease management. Conclusio

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Publication Date
Fri Jan 01 2016
Journal Name
International Journal Of Surgery Case Reports
Myositis ossificans: A rare location in the foot. Report of a case and review of literature
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Publication Date
Thu Sep 30 2021
Journal Name
Journal Of Economics And Administrative Sciences
Aggregate accounting information and its impact on management decision-making ( Case Study )
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The main aim of this paper is to explain the effect of the aggregation accounting information on the financial, investment, and operational, managerial decision-making and the evaluation of the financial statements after aggregate. The problem of this study is represented in administrative decision-making that takes place under differentiated accounting systems operating within a governmental economic unit that seeks at the same time to achieve a unified vision and goals for the organization. This study was conducted at the College of Administration and Economics /University of Baghdad, and it represents a sample from a community of governmental economic units that apply differentiated accounting systems. The study method is repr

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