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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
Sun Mar 03 2019
Journal Name
Diyala Journal For Pure Scince
Study influence of thickness and electrode mater on some electrical properties for ZnSe thin films prepared by thermal evaporation in vacuum
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Thin films of Zinc Selenide ZnSe have been prepared by using thermal evaporation in vacuum technique (10-5Torr) with thickness (1000, 2700, 4000) A0 and change electrode material and deposited on glass substrates with temperature (373K) and study some electrical properties at this temperature . The graphs shows linear relation between current and voltage and the results have shown increases in the value of current and electrical conductivity with increase thickness and change electrode material from Aluminum to Copper

Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Comparative Study of Genomic DNA Extraction Protocols from Whole Blood for P53 Gene Polymorphism in Persons with and without Prostate Cancer
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In latest decades, genetic methods have developed into a potent tool in a number of life-attaching applications. In research looking at demographic genetic diversity, QTL detection, marker-assisted selection, and food traceability, DNA-based technologies like PCR are being employed more and more. These approaches call for extraction procedures that provide efficient nucleic acid extraction and the elimination of PCR inhibitors. The first and most important stage in molecular biology is the extraction of DNA from cells. For a molecular scientist, the high quality and integrity of the isolated DNA as well as the extraction method's ease of use and affordability are crucial factors. The present study was designed to establish a simple, fast

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Publication Date
Tue Jan 01 2019
Journal Name
Desalination And Water Treatment
Effect of synthesis parameters on the formation 4A zeolite crystals: characterization analysis and heavy metals uptake performance study for water treatment
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Publication Date
Sun Jan 01 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees22fr
Study the contrast of thermal expansion behavior for PMMA denture base, single and hybrid reinforced using the thermomechanical analysis technique (TMA)
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Publication Date
Fri Dec 23 2022
Journal Name
F1000research
Association between polymorphisms within the gene coding for tumor necrosis factor (TNF)-alpha with outcomes of treatment in a sample of Iraqi patients with ankylosing spondylitis taking etanercept: an observational study
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Background:Ankylosing spondylitis (AS) is a progressive, chronic inflammatory illness with an unclear etiology that explicitly targets the vertebral column, peripheral joints, and extraarticular tissues. The purpose of this research was to investigate if the existence of single nucleotide polymorphisms (SNPs) in the promoter region of the tumor necrosis factor-alpha (TNF-α) gene at positions -1031T/C (rs199964), -857C/T (rs1799724) and -806C/T (rs4248158) in a sample of Iraqi AS patients could influence the patients' outcomes with etanercept.

Methods:Sixty patients with established AS receiving only etanercept were selected to enroll in this study, with a mean age of 40.75±8.6

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Publication Date
Sun Mar 01 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Impact assessment of strategic goods on government grants and as a result of activity: An analytical study at the General Company of grain trading
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  In Iraq,  government contributions to the public companies have become a very important aspect which contributes to the survival and sustainability of these institutions as it consider  one of the main sources of funding, if not it consider the basis of funding.

  According to  the vital roles assigned to these institutions to follow up, which usually  include important activities in the national economy, the research focused on studying the field reality of the method used in evaluating the stock of total production and purchases of goods for the purpose of selling the strategic commodities of the General Company for Grain Trade.  As a result, the aim of this study came to came to highlight&n

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Publication Date
Wed Dec 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Comparative Evaluation of the Effect of Different Universal Adhesives and Bonding Techniques on the Marginal Gap of Class I Composite Restoration (A SEM Study)
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Background: With the increase in composite material use in posterior teeth, the concerns about the polymerization shrinkage has increased with the concerns about the formation of marginal gaps in the oral cavity environment. New generation of adhesives called universal adhesive have been introduced to the market in order to reduce the technique sensitive bonding procedures to give the advantage of using the bonding system in any etching protocol without compromising the bonding strength. The aim of the study was to study marginal adaptation of two universal adhesives (Single bondâ„¢ Universal and Prime and Bond elect) using 3 etching techniques under thermal cycling aging. Materials and Methods: Forty-eight sound maxillary first premola

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Study for evidence of bacteria contamination in the southern part of the Diyala River / Iraq
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Were studied some bacteria evidence of pollution as well as the total number of live bacteria in the waters of the Diyala river and selected five stations within the 17 km final Diyala River before its mouth in the Tigris River was the first before the new bridge of the Diyala River about 4 km and the second after the mouth of the water purification plant Rustumiya suit inverselywith temperatures

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Publication Date
Sat Jan 12 2019
Journal Name
Journal Of The College Of Education For Women
STUDY THE CHARACATERISTIC OF SOILS TO DETERMINE SOME TYPES OF LANDS DEGRADATION FOR MAHMUDIYA DISTRICT
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This study comprised three traverses extending parallel through the Northern, Central and Southern Mahmudiya districts, and perpendicular to the course of the Euphrates River. They were identified to collect (15) soil samples and some water samples as distributed within the land cover classes of the study area. Those classes were determined by visual interpretation and supervised classification for Landsat (TM) images obtained in August/2007. The digital classification was based on Maximum Likelihood method using six spectral bands excluding the thermal band. Chemical and physical laboratory analysis for the soil characteristics was performed to determine the types of land degradation in the study area.
The results showed that the hig

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Study the Inhibition Effect of Amoxicillin Drug for Corrosion of Carbon Steel in Saline Media
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          Potentiostatic polarization and weight loss methods have been used to investigate the corrosion behavior of carbon steel in sodium chloride solution at different concentrations (0.1, 0.4 and 0.6) M under the influence of temperatures ( 293, 298, 303, 308 and 313) K. The inhibition efficiency of the amoxicillin drug on carbon steel in 0.6 M NaCl has also been studied based on concentration and temperature. The corrosion rate showed that all salt concentrations ( NaCl solution) resulted in corrosion of carbon steel in varying ratio and 0.6 M of salt solution  was the highest rate (50.46 g/m².d). The results also indicate that the rate of corrosion increases at a temperature of 313 K.. Potentiodynamic polarization studi

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