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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
Sat Apr 01 2023
Journal Name
Journal Of Engineering
Effect of Surface Pavement Type on Traffic Noise
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This paper investigates the issue of surface-type effects on traffic noise in Baghdad. Since the raw materials for both flexible and rigid paving are available from local sources, the decision on selecting the type of paving which depends on the budget of the project and the road's importance and function. Knowing that for high traffic volumes and a high percentage of heavy vehicles, rigid pavement is more suitable compared to flexible pavement. In Baghdad, some highways consist of flexible pavement and others of combined pavement (flexible segments and rigid segments), so the study of the effect of surface type on traffic noise becomes an important matter. This study selected three highways: one with flexible pavement a

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Publication Date
Sat Apr 01 2023
Journal Name
Journal Of Engineering
Effect of Surface Pavement Type on Traffic Noise
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This paper investigates the issue of surface-type effects on traffic noise in Baghdad. Since the raw materials for both flexible and rigid paving are available from local sources, the decision on selecting the type of paving which depends on the budget of the project and the road's importance and function. Knowing that for high traffic volumes and a high percentage of heavy vehicles, rigid pavement is more suitable compared to flexible pavement. In Baghdad, some highways consist of flexible pavement and others of combined pavement (flexible segments and rigid segments), so the study of the effect of surface type on traffic noise becomes an important matter. This study selected three highways: one with flexible pavement and two with combined

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Publication Date
Wed Sep 01 2021
Journal Name
Journal Of Engineering
Estimation of Surface Runoff to Bahr AL-Najaf
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The estimation of the amounts of Surface runoff resulting from rainfall in the water basins is of great importance in water resources management. The study area (Bahr Al-Najaf) is located on the western edge of the plateau and the southwestern part of the city center of Najaf, with an area of 2729.4 (km2). The soil and water assessment tool (SWAT) with ArcGIS software was used to simulate the runoff coming from the three main valleys (Kharr (A and B)), Shoaib Al-Rahimawi, and Maleh), that contribute the flow to the study area. The results of the model showed that the SWAT software was successfully simulating the flow conditions based on the coefficient of determination (R2), the Nash coefficient (NS

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis, Spectral Studies, and Theoretical Treatment of New Ni(II),and Co(II) Complexes of Bidenetate Ligands 2-Benzamido Benzothiazole ,and 2-Actamido Benzothiazole
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New metal complexes of the ligands 2-benzamido benzothiazole(B1), and 2-actamido benzothiazole(B2) with metal ions Ni(II),and Co(II) were prepared in alcoholic medium. The prepared complexes were characterized by FT-IR and electronic spectroscopy, Magnetic susceptibility, Flame Atomic Absorption technique as well as elemental analysis and conductivity measurement. From the spectral studies, an octahedral monomer structure proposed for Ni(II) complexes, and a tetrahedral monomer structure for Co(II)complexes.Semi-empirical methods (PM3,and ZINDO/1)were carried out to evaluate the heat formation( ?H?f)binding energy(?Eb) and dipole moment(µ)for all metal complexes. Also vibration frequencies, Electrostatic potential, HOMO and LUMO

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Publication Date
Fri May 16 2014
Journal Name
Journal Of The College Of Basic Education
interaction of L-Threonine in aqueous THFA and in mixed aqueous solutions at 298.15 K
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Publication Date
Sat Dec 15 2018
Journal Name
Research Journal Of Pharmaceutical, Biological And Chemical Sciences
Synthesis, Spectroscopic and Antimicrobial Studies of Mixed Ligand Metal (II) Complexes with three amino acids
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The research includes synthesis and identification of novel three amino acids ligands complexes of some heavy metal (II) ions by using the amino acids like glycine, L-alanine and L-valine. New metal mixed ligand complexes with amino acids are prepared the reaction by reacting the three amino acids with the metals(II) chloride by using 50% ethanolic solution and 50% distall water in the molar ratio [1:1:1:1] ( M:Gly:Ala:Val) except for Co(II) and Ni(II) complexes were found after diagnosis the coordination with both Lalanine and L-valine. The prepared complexes identified by using physical properties, flame atomic absorption and conductivity measurements, in addition, mass, FT.IR and UV.vis spectrum as well magnetic moment data. The general

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Publication Date
Sat Jul 01 2023
Journal Name
Aip Conf. Proc. 2290
Synthesis, characterization and antimicrobial studies of mixed ligand from phthalic acid and 1,10-phenanthroline with their complexes
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In the present work, the phthalic acid (phthH2) and 1.10 phenonthroline (phen), and their complexes were synthesized and isolated as [M(phth)(phen)2], Mn(II), Fe(II), Co(II), Ni(II) Cu(II), Zn(II), and Cd(II) ions. These complexes were characterized by elemental analysis, melting point, conductivity, percentage metal, UV–Vis, FT-IR, and magnetic moment measurements. The molar conductance indicates that all the metal complexes in DMSO are nonelectrolytic. phthalic acid (phtha), and 1,10-Phenanthroline (phen), behaved as bidentate, coordinating to the metal ion through their two oxygen and two pyridinyl nitrogen atoms respectively, as corroborated by. Electronic spectra, FTIR, spectroscopy amusement indicated that all the metal complexes ad

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Publication Date
Wed Feb 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Possibility of applying international AACSB accreditation standards in the faculties of business and Economics- case study in the college of management and Economics-University of Baghdad
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Attention increased to the topic of academic accreditation by the university as a modern philosophy by which to improve its performance and provide high-quality education. Universities and colleges in general and Iraqi universities and colleges in particular have begun interest in accreditation and desire to get it. So starting from the pursuit of the Administration and Economics College / Baghdad University in obtaining accreditation of Association to Advance Collegiate Schools of Business (AACSB) The research is present which aims to determine the level of application (AACSB) International standards at the College of Administration and Economics / Baghdad University in preparation to get its accreditation in the future. Researc

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Publication Date
Sun Sep 28 2025
Journal Name
Journal Of Physical Education
A survey Study to Measure the level of Motivation a Squash lesson for junior students in the College of Physical Education and Sports Sciences
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            Human behavior is one of the topics that has captured the attention of researchers throughout the ages, and motivation is one of the manifestations of this behavior, which indicates the extent of interest in a particular topic and their unwillingness to rush towards a particular topic. The topic of motivation is one of the important topics of interest to the teacher and coach in the field of sports. The aim of this research was identifying the level of motivation for junior students, and the differences in the dimensions of motivation for junior students in squash lessons. We used the descriptive survey method, and the research sample was chosen randomly. Only male of the junior students in the College of Phys

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Publication Date
Thu Oct 01 2020
Journal Name
Key Engineering Materials
Optimization of Electrocoagulation Process for the TSS and Turbidity Removal in Al-Qadisiyah Water Treatment Plant in Baghdad City by Response Surface Methodology
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Electrocoagulation process was employed for the treatment of river water flows in Iraq. In this study, a batch Electrocoagulation process was used to treat river water taken from Al - Qadisiyah water treatment plant. electrolysis time, voltage and inter-electrode spacing were the most important parameters to study . A statistical model was developed using the RSM model. The optimum condition after studying the parameter effect the process was 1 cm separating, 30 volts . The RSM model shows the ideal condition of removal for both the TSS and turbidity at 1 cm, 20 volts and 55 min.

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