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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
Thu Mar 30 2023
Journal Name
Iraqi Journal Of Science
Detection of Cytomegalovirus, Rubella virus, and IL-2 Levels in a Sample of Recurrently Aborted Iraqi Women
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The present study aimed to investigate CMV and Rubella virus as a causative agent of recurrent abortion, while the IL-2 levels were estimated as immune parameter during pregnancy period. A total of 63 blood samples were collected from recurrently aborted women, control non-pregnant women and control pregnant women. The results recorded 72.09 % CMV positive aborted women and 27.91 % Rubella virus positive aborted women. Levels of IL-2 were (437.03 ± 38.02) pg/ ml in first group, (390.51± 63.56) pg/ ml in second group, (32.98 ±15.12) pg/ ml in control group non pregnant women and (118.63 ± 24.81) pg/ ml in control pregnant women. High IL-2 levels in all studied women indicate presence of a factor affecting the immune system other than

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Publication Date
Thu Mar 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
The Surface Hardness Measurement of Stone and Improved Die Stone After the Addition of a Mixture of Chemical Additives with Different Proportion
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Background: Incorporation of chemical additives has long been a technique used to improve properties of the gypsum products. The purpose of this work was to study the effects of adding a combination of gum Arabic and calcium hydroxide to a type III dental stone and type IV improved die stone with different proportion. The effect on water/powder ratio, and surface hardness was determined. Material and method: Both material stone and die stone were blended with two proportion of additives so that each material was mixed twice but with different proportion of gum Arabic (0.1% and 0.2%) and calcium hydroxide (0.5 % and 0.3%). Data for hardness were subjected to two-way analysis of variance. Results: The results revealed that the chemical additi

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Publication Date
Sun Oct 30 2022
Journal Name
Iraqi Journal Of Science
Exact Solution for Systems of Nonlinear (2+1)D-Differential Equations
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      The aim of this article is to present the exact analytical solution for models as system of (2+1) dimensional PDEs by using a reliable manner based on combined LA-transform with decomposition technique and the results have shown a high-precision, smooth and speed convergence to the exact solution compared with other classic methods. The suggested approach does not need any discretization of the domain or presents assumptions or neglect for a small parameter in the problem and does not need to convert the nonlinear terms into linear ones. The convergence of series solution has been shown with two illustrated examples such (2+1)D- Burger's system and (2+1)D- Boiti-Leon-Pempinelli (BLP) system.

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Publication Date
Tue Aug 02 2011
Journal Name
J. College Of Education / Al-mustansiriya University
Synthesis and characterization of mixed ligand complexes of some metals with ( L- phenylalanine and nicotinamide)
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This paper presents the synthesis and study of some new mixed-ligand complexes containing nicotinamide(C6H7N2O) symbolized (NA) and phenylalanine (C9H11NO2)symbolized (pheH)] with some metal ions. The resulting products were found to be solid crystalline complexes which have been characterized by :Melting points, Solubility, Molar conductivity. determination the percentage of the metal in the complexes by flame(AAS), magnetic susceptipibility, Spectroscopic Method [FT-IR and UV-Vis]. The proposed structure of the complexes using program , chem office 3D(2006) . The general formula have been given for the prepared complexes : [M(NA)2(phe)]cl M(II): Mn(II) ,Co(II) , Ni(II) , Cu(II) , Zn(II) , Cd(II) & Hg(II)). NA = Nicotinamide= C6

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Publication Date
Sun Jan 01 2012
Journal Name
Al-mustansiriya J. College Of Education
Synthesis and characterization of mixed ligand complexes of some metals with ( L- phenylalanine and nicotinamide)
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This paper presents the synthesis and study of some new mixed-liagnd complexes containing nicotinamide(C6H7N2O) symbolized (NA) and phenylalanine (C9H11NO2)symbolized (pheH)] with some metal ions. The resulting products were found to be solid crystalline complexes which have been characterized by :Melting points, Solubility, Molar conductivity. determination the percentage of the metal in the complexes by flame(AAS), magnetic susceptipibility, Spectroscopic Method [FT-IR and UV-Vis]. The proposed structure of the complexes using program , chem office 3D(2006) . The general formula have been given for the prepared complexes :[M(NA)2(phe)]cl M(II): Mn(II) ,Co(II) , Ni(II) , Cu(II) , Zn(II) , Cd(II) & Hg(II) . NA = Nicotinamide= C6H7N2O Phe -

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Publication Date
Mon Sep 25 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Spectroscopic Studies of Mixed Catechol-Salicylaldiminate Derivatives of Antimony (III) and Tin (IV)
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MixedØ¢  catechol- Ø¢ salicyladiminenate derivatives of antimony

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(III) and tin (IV) of the general formula M(cate)L"]X, [where:M= Sb, X= Ø¢ 0; Ø¢ M=Sn, Ø¢ X= Ø¢ Cl; Ø¢ cate=catechol; Ø¢ n=l, Ø¢ L=aniline, Ø¢ n=2, Ø¢ L=mآ­ bromo-aniline, n=3, L=p-bromoaniline] were prepared by the reaction of equimolar amount of [(cate)MCln], [where n=l Ø¢ or 2] with Nآ­ arylsalicylaldimines HOC6H4CH=NC6Hs (HL1Ø¢  , HOC6H4CH= NC6H4

 

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Publication Date
Fri Sep 01 2017
Journal Name
Global Journal Of Pure And Applied Mathematics
Solution of Modified Kuznetsov Model with Mixed Therapy
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In this paper two modifications on Kuznetsov model namely on growth rate law and fractional cell kill term are given. Laplace Adomian decomposition method is used to get the solution (volume of the tumor) as a function of time .Stability analysis is applied. For lung cancer the tumor will continue in growing in spite of the treatment.

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Publication Date
Sat Apr 01 2023
Journal Name
Baghdad Science Journal
Coincidence of Fixed Points with Mixed Monotone Property
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The purpose of this paper is to introduce and prove some coupled coincidence fixed point theorems for self mappings satisfying -contractive condition with rational expressions on complete partially ordered metric spaces involving altering distance functions with mixed monotone property of the mapping. Our results improve and unify a multitude of coupled fixed point theorems and generalize some recent results in partially ordered metric space. An example is given to show the validity of our main result. 

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Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Compression of an ECG Signal Using Mixed Transforms
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Electrocardiogram (ECG) is an important physiological signal for cardiac disease diagnosis. With the increasing use of modern electrocardiogram monitoring devices that generate vast amount of data requiring huge storage capacity. In order to decrease storage costs or make ECG signals suitable and ready for transmission through common communication channels, the ECG data
volume must be reduced. So an effective data compression method is required. This paper presents an efficient technique for the compression of ECG signals. In this technique, different transforms have been used to compress the ECG signals. At first, a 1-D ECG data was segmented and aligned to a 2-D data array, then 2-D mixed transform was implemented to compress the

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Publication Date
Wed Feb 08 2023
Journal Name
Eneurologicalsci
Double encephalocele with an excellent outcome postoperatively: A case report from Iraq
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HTH Ali Tarik Abdulwahid , Ahmed Dheyaa Al-Obaidi , Mustafa Najah Al-Obaidi, eNeurologicalSci, 2023

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