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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 Aug 26 2022
Journal Name
Journal Of Research In Medical And Dental Science
Evaluation of Some Salivary Characteristics in Relation to Dental Caries among Children with Beta-Thalassemia Major
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Publication Date
Sat Feb 08 2025
Journal Name
Journal Of Economics And Administrative Sciences
The role of knowledge management in achieving strategic excellence Field research in some Iraqi private banks
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الغرض من البحث دراسة تأثير ادارة المعرفة (استراتيجية الشخصنة والترميز) في تحقيق التفوق الاستراتيجي في بيئة المصارف الاهلية العراقية ، وتم اعتماد منهج البحث الوصفي والتحليلي ، لذا اعتمد الباحث الفلسفة الوضعية وفق المنهج الاستنباطي لغرض اشتقاق فرضية البحث الاولى من الجانب النظري وتوصل البحث الى مجموعة من النتائج اهمها ان استراتيجية الشخصنة حققت تقدماً كبيراً في قدرتها على التأثير في التفوق الاستراتيجي بوصف

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Publication Date
Mon Dec 21 2020
Journal Name
Bulletin Of The Iraq Natural History Museum
MOLECULAR CHARACTERIZATION OF CONTRACAECUM RUDOLPHII HARTWICH, 1964 (NEMATODA: ANISAKIDAE) FROM THE CORMORANT PHALACROCORAX CARBO IN IRAQ
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Contracaecum rudolphii Hartwich, 1964 is a nematode which causes major concerns to human and wildlife animal’s health. However, the population genetics of C. rudolphii has been poorly studied in Iraq. In order to gain a deeper understanding in the outline of the genetic diversity of the nematode C. rudolphii that were isolated from its host cormorant Phalacrocorax carbo (Linnaeus, 1758), in the middle areas of Iraq, twenty specimens of C. rudolphii adults were isolated from nine individuals of P. carbo. The first (ITS-1) internal transcribed spacers (ITS) of ribosomal DNA (rDNA) of C. rudolphii were amplified using conventional polymerase chain reaction (PCR); then, the amplicons were subjected to sequencing. Concatenation of ITS

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Publication Date
Sun Jul 01 2018
Journal Name
Computers And Electronics In Agriculture
Detection of charcoal rot (Macrophomina phaseolina) toxin effects in soybean (Glycine max) seedlings using hyperspectral spectroscopy
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Publication Date
Fri Oct 01 2021
Journal Name
Journal Of Engineering
The Use of SBS-Modified Binder to Eliminate the Aggregate Gradation Deviation Effects in Asphalt Mixtures
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Asphalt Hot Mix (HMA) is mainly applied in highway construction in Iraq because of its economic advantage and easy maintenance. Various factors impact the performance of HMA in the field. It is one of the significant impacts on aggregate gradation. The Universal Specification for Roads and Bridges in Iraq (SCRB) limits the different types of asphalt layers and allows for designed tolerance aggregate gradation. It is quite hard for contractors in the present asphalt industries to achieve the required job mix because of sieves' control problems. This study focuses on the effects on the required specification performance of aggregate deviations by using original and modified asphalt binder with AC(40-50) and

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Publication Date
Sat Aug 01 2015
Journal Name
Plant Disease
First Report of the Cereal Cyst Nematode <i>Heterodera filipjevi</i> on Winter Wheat in Montana
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Publication Date
Tue Jan 01 2019
Journal Name
Biochemical & Cellular Archives
THE INHIBITORY EFFECT OF PARTIALLY PURIFIED LIPOPOLYSACHARIDE EXTRACTED FROM PSEUDOMONAS AERUGINOSA BACTERIA ON CANDIDA GLABRATA YEAST
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Pseudomonas aerogenosa lipopolysaccharidewas extracted by hot phenol method and purified by gel filtration method using the Sephadex G-200 gel and detected by the limulus amebocyt lysate (EU/ml 0.03)(Wako Chemicals USA, Inc.). The inhibitory effect of partially purified LPS on Candida glabrata yeast was studied in a microdilution method. This study found that LPS has an inhibitory effect on Candida glabrata with the lower concentrations. The inhibitory effect of LPS which treated with heating was studied under boiling and wet heat effect. The toxicity of LPS on Candida glabrata was not affected when treated with heating LPS and the results were similar to those found in untreated LPS

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Robotics And Control (jrc)
Artificial Intelligence Based Deep Bayesian Neural Network (DBNN) Toward Personalized Treatment of Leukemia with Stem Cells
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The dynamic development of computer and software technology in recent years was accompanied by the expansion and widespread implementation of artificial intelligence (AI) based methods in many aspects of human life. A prominent field where rapid progress was observed are high‐throughput methods in biology that generate big amounts of data that need to be processed and analyzed. Therefore, AI methods are more and more applied in the biomedical field, among others for RNA‐protein binding sites prediction, DNA sequence function prediction, protein‐protein interaction prediction, or biomedical image classification. Stem cells are widely used in biomedical research, e.g., leukemia or other disease studies. Our proposed approach of

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Publication Date
Mon Jun 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
On Bayesian Estimation of System Reliability in Stress – Strength Model Based on Generalized Inverse Rayleigh Distribution
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Abstract<p>The parameter and system reliability in stress-strength model are estimated in this paper when the system contains several parallel components that have strengths subjects to common stress in case when the stress and strengths follow Generalized Inverse Rayleigh distribution by using different Bayesian estimation methods. Monte Carlo simulation introduced to compare among the proposal methods based on the Mean squared Error criteria.</p>
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Publication Date
Fri Mar 29 2024
Journal Name
Iraqi Journal Of Science
Determination of Timewise-Source Coefficient in Time-Fractional Reaction-Diffusion Equation from First Order Heat Moment
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     This article aims to determine the time-dependent heat coefficient together with the temperature solution for a type of semi-linear time-fractional inverse source problem by applying a method based on the finite difference scheme and Tikhonov regularization. An unconditionally stable implicit finite difference scheme is used as a direct (forward) solver. While by the MATLAB routine lsqnonlin from the optimization toolbox, the inverse problem is reformulated as nonlinear least square minimization and solved efficiently. Since the problem is generally incorrect or ill-posed that means any error inclusion in the input data will produce a large error in the output data. Therefore, the Tikhonov regularization technique is applie

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