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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
Fri May 19 2023
Journal Name
Revista Iberoamericana De PsicologÍa Del Ejercicio Y El Deporte
The Effect of a Training Curriculum According To the Physiological Index and the Transitional Speed of the 100m Hurdles Runner
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Recently, that there has been a decline in the levels of female players for this event in recent years compared to developments in the world, as this activity depends to achieve the highest level of performance on the physical capabilities and physiological indicators of the player who It is reflected in the achievement, which results in the loss of time for Iraqi female runners compared to the world champions in the (100) meter hurdles competition, which reflects on the level of achievement. The two researchers used the experimental approach in addressing the research problem, and the experimental design used the method of the two equal groups, the two experiments with the pre and post-tests. Female runner and second experimental group (4)

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Publication Date
Sun Jun 02 2013
Journal Name
Baghdad Science Journal
Synthesis and Characterization of some Mixed Ligand Complexes Containing (8-hydroxyquinoline) and (2 - picoline) with some Metal Ions
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Complexes of some metal ions ( Mn(I? ) , Co(??) , Ni(??) ,Cu (??) , Zn(I?) , Cd (??) , and Hg(??) ) with 8-hydroxyquinoline (Oxine) and 2- Picoline (2-pic ) have been synthesized and characterized on the basis of their FT-IR. and Uv-visible spectroscopy ,atomic absorption molar conductivity measurements and magnetic susceptibility ,from the results obtained the following general formula has been given for prepared complexes [M (oxine)2 (2-pic)2]where M = M(??) = Mn , Co , Ni , Cu , Zn , Cd , Hg(oxine)- = ionic ligand 8-hydroxyquinolin (oxinato)(2- pic) = 2- picoline

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Publication Date
Mon Feb 13 2023
Journal Name
International Journal Of Professional Business Review
The Reality of Local Investment in Iraq and Prospects for its Development: a Case Study in the Baghdad Investment Commission
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Purpose: This research is to identify the most important challenges for the local investment commissions and to develop solutions and proposals to encourage local and foreign investment in local governments in Iraq (the Iraqi provinces are irregular in the region).   Theoretical Framework: This research suggests a conceptual framework for the local investment commissions in order to solve their problems, the most important of which was to identify the most critical challenges which are facing the Baghdad Investment Commission BIC and how to overcome them.   Design/The methodology approach: Research involved a mixed-methods approach through two stages. During the first stage, the researcher gathered quantitative data from all inves

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Publication Date
Sat Jan 01 2022
Journal Name
The 2nd Universitas Lampung International Conference On Science, Technology, And Environment (ulicoste) 2021
Investigation of the vibrational spectral and electronic properties for ZnxBe7-xO7 wurtzoid via DFT approximation
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Publication Date
Thu Jul 03 2014
Journal Name
International Journal Of Academic Research In Economics And Management Sciences
The impact of PBL on Undergraduate Physics Students' Understanding of Thermodynamics
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Lecture method is still need to a part of PBL in order to explain the difficult and abstract concepts in all fields of physics particularly thermodynamics. Introducing and promoting PBL in the lecture method is wise step for innovation in teaching and learning. The objective of this study is to compare the effects of using three methods: problem-based learning (PBL), PBL with lecture method, and conventional teaching on undergraduate physics students’ understanding of thermodynamics. The actual sample size comprises of 122 students, who were selected randomly from the Physics Department, College of Education in Iraq in the academic year 2011-2012. In this study, the pre- and post-test were done and the instruments were administered to the

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Publication Date
Wed May 10 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis of Some New Metal Complexes of 5,6-O- Isopropylidene-2,3,-O,O Acetic Acid-L-Ascorbic Acid and Evaluation their Biological Activity
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Stable new derivative of L-ascorbic acid, 5,6-O-iso propylidene 2,3-O,O acetic acid-Lascorbic acid (L) was synthesized in good yield by the reaction of 5,6-O-isopropylidene-Lascorbic acid with chloroacetic acid in presence of potassium hydroxide. The new product (L) was characterized by 1H, 13C–NMR, mass spectrum and fourier transform infrared (FTIR). The reaction of the ligand (L) with metal bivalent ion., M+2 = (Co, Ni, Cu, Cd, Hg, Mg, Ca, Pb) synthesized and characterized by FTIR, UV-Visible, Molar conductance, Atomic absorption and the molar ratio (Ni+2, Cd+2) complexes. Spectroscopic evidence showed that the binding of the M(II) ions with (L) are through the (C–I=O) Lacton and O-2-CH2COO– as a bidentate manar re

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Publication Date
Sat Jan 20 2024
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Theoretical Study of the Lasing Output for a Quasi-Three-Level Operation in Nd 3+:YAG Thin- Disk Laser
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In this research, the effect of each of the concentrations ( Nd+3) was studied (N) the thickness of the thin disk (d) the number of times that the pumping beam passes through the effective medium of this laser (Mp) the reflectivity of the laser output mirror (R 2) The losses of the effective medium (L) and the pumping power used in achieving the reverse qualification (PP) on each of the pumping threshold capacities (Pp.th) and the output power of the laser (Pout) and the efficiency (ŋ) in Nd3+ thin-disk lasers (TDLs) pumping quasi-three-level With continuous operation (cw), at room temperature, and in the Gaussian mode (TEM00),

We found under these opera

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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Medicinal And Chemical Sciences
Synthesis, Characterization, and Biological Activity of New Metal Ion Complexes with Schiff Base (Z)-3((E)-2-Hydroxybenzylidene) Hydrazineylidene) Indolin-2-One
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The study involved preparing a new compound by combining between 2-hydroxybenzaldehyde and (Z)-3-hydrazineylideneindolin-2-one resulting in Schiff bases and metal ions: Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) forming stable minerals-based-Schiff complexes. The formation of resulting Schiff bases is detected spectrally using LC-Mss which gave corresponding results with theoretical results, 1H-NMR proves the founding of N=CH signal, FT-IR indicates the occurrence of imine band and UV-VIs mean is proved the ligand formation. On the other hand, minerals-based-Schiff was characterized using the same spectral means that relied with ligand (Schiff bases). Those means gave satisfactory results and proved the suggested distinguishable geometries.

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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Medicinal And Chemical Sciences
Synthesis, Characterization, and Biological Activity of New Metal Ion Complexes with Schiff Base (Z)-3((E)-2-Hydroxybenzylidene) hydrazineylidene)indolin-2-one
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The study involved preparing a new compound by combining between 2- hydroxybenzaldehyde and (Z)-3-hydrazineylideneindolin-2-one resulting in Schiff bases and metal ions: Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) forming stable minerals-based-Schiff complexes. The formation of resulting Schiff bases is detected spectrally using LC-Mss which gave corresponding results with theoretical results, 1H-NMR proves the founding of N=CH signal, FT-IR indicates the occurrence of imine band and UV-VIs mean is proved the ligand formation. On the other hand, minerals-based-Schiff was characterized using the same spectral means that relied with ligand (Schiff bases). Those means gave satisfactory results and proved the suggested distinguishable geometries

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Publication Date
Sat Sep 30 2023
Journal Name
Iraqi Journal Of Science
An Integrated Information Gain with A Black Hole Algorithm for Feature Selection: A Case Study of E-mail Spam Filtering
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     The current issues in spam email detection systems are directly related to spam email classification's low accuracy and feature selection's high dimensionality. However, in machine learning (ML), feature selection (FS) as a global optimization strategy reduces data redundancy and produces a collection of precise and acceptable outcomes. A black hole algorithm-based FS algorithm is suggested in this paper for reducing the dimensionality of features and improving the accuracy of spam email classification. Each star's features are represented in binary form, with the features being transformed to binary using a sigmoid function. The proposed Binary Black Hole Algorithm (BBH) searches the feature space for the best feature subsets,

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