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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 Jan 01 2019
Journal Name
Ieee Access
Sensing Performance of Modified Single Mode Optical Fiber Coated With Nanomaterials-Based Ammonia Sensors Operated in the C-Band
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Publication Date
Mon Mar 11 2019
Journal Name
Baghdad Science Journal
The Al-Abiadh Valley Drainage Basin Environmental Aspects Extraction Using Quantitatively Morphometric Analyses of Shuttle Radar Topographic Mission Data
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         The accurate extracting, studying, and analyzing of drainage basin morphometric aspects is important for the accurate determination of environmental factors that formed them, such as climate, tectonic activity, region lithology, and land covering vegetation.

This work was divided into three stages; the 1st stage was delineation of the Al-Abiadh basin borders using a new approach that depends on three-dimensional modeling of the studied region and a drainage network pattern extraction using (Shuttle Radar Topographic Mission) data, the 2nd was the classification of the Al-Abiadh basin streams according to their shape and widenings, and the 3rd was ex

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Publication Date
Fri Jun 30 2023
Journal Name
نسق
The Effect of the Needham model in teaching chemistry on interactive thinking among fifth-grade scientific students in Iraq
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Publication Date
Thu Dec 01 2022
Journal Name
Archives Of Razi Institute
Assessment of Interleukin-13(rs20541) Genomic Polymorphism in Patients with Acute Respiratory Distress Syndrome in Relation to COVID19 Infection
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Elevated Interleukin-13 (IL-13) may play an important role in the pathophysiology of COVID-19, yet, the attenuated response did not notice across all severe cases. Susceptibility to asthma in specific populations is associated with several SNPs of multifunctional cytokines, such as IL-13, IL-31 and IL-33. This prospective case-control study is designed to investigate the extent of genetic susceptibility in subsets of Iraqi patients with COVID-19 by targeting the variants of interleukin IL-13rs20541 polymorphism in relation to disease susceptibility and severity of clinical presentation. One hundred samples were obtained from the throat, nasopharyngeal and nasal swabs enrolled in this study. Eighty samples of the throat, nasopharyngeal and

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Publication Date
Sun Mar 05 2017
Journal Name
Baghdad Science Journal
Screening of Epiphytic Algae on the Aquatic Plant Phragmites australis inhabiting Tigris River in Al-Jadria Site, Baghdad, Iraq
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The present work included qualitative study of epiphytic algae on dead and living stems, leaves of the aquatic plant Phragmitesaustralis Trin ex Stand, in Tigris River in AL- Jadria Site in Baghdad during Autumn 2014, Winter 2015, Spring 2015, and Summer 2015. The physical and chemical parameters of River’s water were studied (water temperature, pH, electric conductivity, Salinity, TSS, TDS, turbidity, light intensity, dissolve oxygen, BOD5, alkalinity, total hardness, calcium, magnesium and plant nutrient). A total of 142 isolates of epiphytic algae were identified. Diatoms were dominant by 117 isolates followed by Cyanobacteria (13isolates), Chlorophyta (11 isolates) and Rhodophyta (1 isolate), Variations in the isolates number were rec

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Publication Date
Wed Mar 15 2023
Journal Name
Journal Of Baghdad College Of Dentistry
Crystallization firing effect on the marginal discrepancy of the IPS. emax CAD crowns using two different CAD/CAM systems
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Background: Marginal adaptation is critical for long – term success of crown and bridge restoration. Computer aided design / computer aided manufacture (CAD/ CAM) system is gaining more importance in the fabrication of dental restoration. Objective: The aim of this study is to evaluate the effect of crystallization firing on the vertical marginal gap of IPS. emax CAD crowns which fabricated with two different CAD/CAM systems .Materials and Methods: Twenty IPS e.max CAD crowns were fabricated. We had two major groups (A, B) (10 crowns for each group) according to the CAD/CAM system being used: Group A: fabricated with Imes - Icore CAD/CAM system; Group B: fabricated with In Lab Sirona CAD/CAM system. Each group was subdivided into two s

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Publication Date
Fri Dec 14 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Effectiveness of Women's Self-care Instructions concerning Wound, Perineal & Urinary System Care post cesarean section in Baghdad teaching hospital
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Aim: to determine the effectiveness of women's self-care instructions on their post cesarean section care in Baghdad
teaching hospital.
Methodology: The present study used quasi-experimental study design in maternity words in Baghdad teaching
hospital. The sample was collected and follow up for the period (15) January 2014 until 15 May 2014 Nonprobability
(purposive sample) of (100) women post cesarean section divided in to two groups (50) women post
cesarean section considered as a study group, and another (50) women post cesarean section considered as the
control one, A questionnaire designed as a tool to collect data fit the purpose of the study a questionnaire include
demographic variables, Reproductive variables

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Publication Date
Mon Jun 09 2025
Journal Name
Journal Of Physical Education
Strength Variable Analysis With the Height of Body Mass Center In High Spike Position 4 In Volleyball League Players
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Publication Date
Wed Jun 08 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
THE ROLE OF TAX IDENTIFICATION NUMBER IN TAX FRAUD PREVENTION : APPLIED RESEARCH AT THE GENERAL TAX AUTHORITY IN IRAQ
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This thesis aims to show the effects of the development of the traditional manual system of the tax accounting process to the electronic system by the activation of the tax identification numbers (TINs) mechanism. The impact of this development is facilitating the tax accounting process, tax fraudand thus increasing the tax outcome.To prove the research hypothesis, an electronic system was designed based on income tax report, estimation note of individuals, in additional to using Adobe Dreamweaver application to write PHP, HTML, Javascript, and CSS web languages to implement  the proposed system. The research reached a set of conclusions, the most important of which is; not enough the communication methods between the Genera

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Publication Date
Mon Jun 09 2025
Journal Name
Mustansiriyah University
Inhibition the Expression of fimC, fimD, fimH Genes in Uropathogenic E. coli Using TiO2 Nanoparticles Biosynthesized by Probiotics Bacteria
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المستودع الرقمي العراقي. مركز المعلومات الرقمية التابع لمكتبة العتبة العباسية المقدسة

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