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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 04 2012
Journal Name
Baghdad Science Journal
A proposed Mathematical Expression for Computer Design of Electrostatic Mirror
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A computational investigation has been carried out on the design and properties of the electrostatic mirror. In this research, we suggest a mathematical expression to represent the axial potential of an electrostatic mirror. The electron beam path under zero magnification condition had been investigated as mirror trajectory with the aid of fourth – order – Runge – Kutta method. The spherical and chromatic aberration coefficients of mirror has computed and normalized in terms of the focal length. The choice of the mirror depends on the operational requirements, i.e. each optical element in optical system has suffer from the chromatic aberration, for this case, it is use to operate the mirror in optical system at various values

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Publication Date
Wed Jul 29 2020
Journal Name
Iraqi Journal Of Science
A Descent Modification of Conjugate Gradient Method for Optimization Models
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In this paper, we suggest a descent modification of the conjugate gradient method which converges globally provided that the exact minimization condition is satisfied. Preliminary numerical experiments on some benchmark problems show that the method is efficient and promising.  

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Publication Date
Tue Feb 25 2025
Journal Name
Journal Of Engineering
Construction of a General-Purpose Infrastructure for Rfid – Based Applications
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Publication Date
Fri Dec 23 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Plant-derived Molecules for the Treatment of Tuberculosis: A Review
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Synthetic anti-TB drugs are being used to treat tuberculosis (TB) as they are effective, however, they are accompanied by many side effects. The disease has remained largely uncured till date. The use of plant extracts or phytochemicals along with the anti-TB drugs is a very attractive strategy to make the treatment more effective as phytochemicals have no side-effects, are much less toxic than synthetic anti-TB drugs, are safe to use and most importantly, do not produce resistant strains as opposed to synthetic anti-TB drugs. Approximately 420,000 plant species have been identified globally and among them only a few have been explored for their therapeutic potential. Traditional medicine in different parts of the world has employed crud

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Publication Date
Sun Sep 07 2014
Journal Name
Baghdad Science Journal
A New Operational Matrix of Derivative for Orthonormal Bernstein Polynomial's
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Publication Date
Tue May 01 2018
Journal Name
Journal Of Engineering
Design of an Optimal Integral Backstepping Controller for a Quadcopter
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In this paper, an Integral Backstepping Controller (IBC) is designed and optimized for full control, of rotational and translational dynamics, of an unmanned Quadcopter (QC). Before designing the controller, a mathematical model for the QC is developed in a form appropriate for the IBC design. Due to the underactuated property of the QC, it is possible to control the QC Cartesian positions (X, Y, and Z) and the yaw angle through ordering the desired values for them. As for the pitch and roll angles, they are generated by the position controllers. Backstepping Controller (BC) is a practical nonlinear control scheme based on Lyapunov design approach, which can, therefore, guarantee the convergence of the position tracking

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Publication Date
Sat Sep 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
A comparison Of Some Semiparametric Estimators For consumption function Regression
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    This article aims to explore the importance of estimating the a semiparametric regression function ,where we suggest a new estimator beside the other combined estimators and then we make a comparison among them by using simulation technique . Through the simulation results we find  that the suggest estimator is the best with the first and second models ,wherealse for the third model we find Burman and Chaudhuri (B&C) is best.

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Publication Date
Sat Aug 01 2015
Journal Name
2015 37th Annual International Conference Of The Ieee Engineering In Medicine And Biology Society (embc)
Tsallis entropy as a biomarker for detection of Alzheimer's disease
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Publication Date
Tue Nov 01 2022
Journal Name
Japanese Dental Science Review
Pathogenesis of periodontitis – A potential role for epithelial-mesenchymal transition
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Publication Date
Tue Nov 01 2022
Journal Name
Japanese Dental Science Review
Pathogenesis of periodontitis – A potential role for epithelial-mesenchymal transition
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Epithelial mesenchymal transition (EMT) is a process comprising cellular and molecular events which result in cells shifting from an epithelial to a mesenchymal phenotype. Periodontitis is a destructive chronic disease of the periodontium initiated in response to a dysbiotic microbiome, and dominated by Gram-negative bacteria in the subgingival niches accompanied by an aberrant immune response in susceptible subjects. Both EMT and periodontitis share common risk factors and drivers, including Gram-negative bacteria, excess inflammatory cytokine production, smoking, oxidative stress and diabetes mellitus. In addition, periodontitis is characterized by down-regulation of key epithelial markers such as E-cadherin together with up-regulation of

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