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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 Apr 30 2024
Journal Name
Iraqi Journal Of Science
Topology-Based Modularity and Modularity Density for Detecting Protein Complexes: A Comparative Study
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     Binary relations or interactions among bio-entities, such as proteins, set up the essential part of any living biological system. Protein-protein interactions are usually structured in a graph data structure called "protein-protein interaction networks" (PPINs). Analysis of PPINs into complexes tries to lay out the significant knowledge needed to answer many unresolved questions, including how cells are organized and how proteins work. However, complex detection problems fall under the category of non-deterministic polynomial-time hard (NP-Hard) problems due to their computational complexity. To accommodate such combinatorial explosions, evolutionary algorithms (EAs) are proven effective alternatives to heuristics in solvin

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of The Mechanical Behavior Of Materials
Numerical simulation to the effect of applying rationing system on the stability of the Earth canal: Birmana canal in Iraq as a case study
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Abstract<p>Extreme conditions will cause the water level of high fill canal segment to change suddenly, which will affect the velocity and pore pressure of the slope. A 9 km irrigation earth canal in the city of Alsyahy, 15 km away from Al-Hilla city, and branching off from the left side of Shatt Al-Hilla at 57 km, was studied. The aim of this work is to study and analyze the effect of rationing system on the Birmana earthen canal during rapid drawdown case. Finite element modeling with Geo-Studio software was used in the present study to analyze the combined seepage and slope stability for three cycles. The resulting minimum safety factor obtained from the analysis using the saturated and</p> ... Show More
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Publication Date
Tue Jun 01 2021
Journal Name
Biochemical And Cellular Archives
SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL STUDY OF NEW COMPLEXES SCHIFF BASE DERIVED FROM 4-BROMO-2-METHYLANIN
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The mixed ligand complexes of Schiff base ligand (Z)-2-(((4-bromo-2-methylphenyl) imino) methyl)-4-methylphenol (L) with some metals ion (II); Mn(1), Co(2), Ni(3), Cu(4), Zn(5) Cd(6) and Hg(7) and 1,10-Phenanthroline (phen) were Synthesis and characterized by the mass and 1HNMR spectrometry (ligand Schiff base), the FTIR, UV-visible and the flame atomic absorption (A.A) spectrum, the C.H.N analysis and the chlorine content, in addition to measuring the magnetic sensitivity of the complexes. All the complexes had octahedral geometry. The bioactivity activity for compounds against; Rhizopodium, Staphylococcus aureus and Escherichia coli, the compounds showed different efficacy towards these microorganisms

Publication Date
Sun Jun 25 2023
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization, Antimicrobial and Antioxidant Study of New Complexes Schiff Base Derived from 2, 5-diChloroaniline
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Metal complexes of Mn(II), Co(II), Ni(II), Cu(II), Cd(II), Zn(II), Hg(II), Pd(II), and Pt(II) with Schiff base ligand (LH) derived from 2,5-dichloroaniline and 2-hydroxy-5-metheylbenzalaldehyde were synthesized and characterized using a variety of spectrophotometric techniques The findings of the spectroscopic analysis indicated that (LH) behaved as a binary coordinating agent to the metal ion by the N and O atoms, and the geometry shape of the complexes was octahedral, with the exception of the Pd and Pt complexes, which had a square planar geometry. Using the DPPH radical scavenging method, we investigated the antimicrobial activity of the compound against Staphylococcus aureus and Escherichia coli, as well as the antifungal activity of t

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Publication Date
Wed Apr 26 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Antibactrial Study of New 2-Amino-5-Aryl- 1,3-Thiazole-4-Carboxylic Acid Derivatives
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2-Amino-5-aryl- 1,3-thiazole-4-carboxylic acid (A1-A3) were synthesized from the reaction of various aromatic aldehyde with dichloro acetic acid and thiourea. The synthesis of 2-[[(Saminosulfinim-idoyl)(aryl)methyl](benzoyl)amino]-5-aryl-1,3-thiazole-4-carboxylic acid (A22-A30) was perfomed starting from (A1-A3) by two steps using Schiff's base (A4-A12) prepared  from the reactant compounds (A1-A3) with different aromatic aldehyde. Finally two types of imide derivatives were obtained from reactant compounds (A1-A3) with malic anhydride (A31-A33) and phthalic anhydride (A34-A36) in the presence of glacial acetic acid. All proposed structures were supported by FT-IR and UV-Visible spectroscopic data.  
 

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Publication Date
Mon May 24 2021
Journal Name
Awej For Translation & Literary Studies
Embodied Oppression and Psychological Trauma: The Subjugation of O-lan's in Pearl Buck’s Novel the Good Earth
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Publication Date
Fri Mar 16 2012
Journal Name
Iraqi National Journal Of Chemistry
Spectroscopic and Biological activity studies of azo ligand type (N,O)and its complexes with CrIII, MnII and FeII ions
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Azo derivative ligand[H3L] have been synthesized by the reaction of diazonium salt of p-amino benzoic acid with orcinol in(1:1)mole ratio. The bidente ligand was reacted with the metal ions MnII,FeIIandCrIIIin(2:1)mole ratio via reflux in ethanol using Et3N as a base to give complexes of the general formula: [ M(H2L)2(H2O)x]Cly The synthesized compounds were characterized by spectroscopic methods[ I.R , UV-Vis, A.A and H1 NMR]along with melting point, chloride content and conductivity measurements. The complexes were screend for their in vitro antibacterial activity against one strain of staphylococcus as Gram(+) positive and one strain of pseudomonas as Gram(-) Negative, using the agar diffusion technique.

Publication Date
Fri Dec 30 2022
Journal Name
Iraqi Journal Of Science
Detection of FOXP-3 Expression in a Sample of Iraqi Cervical Cancer Patients Using Immunohistochemistry Technique
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     This paper aims to find out if FOXP-3 was expressed in samples from Iraqi cervical cancer patients. Expression of FOXP-3 was detected in 55 cervical tissue samples by immunohistochemistry. Since thirty-five cases of aggressive cervical cancer were included, along with 20 normal samples used as controls. The nucleus and cytoplasm levels of FOXP-3 were counted, considering the ratio of positive cells and intensity. FOXP3 cytoplasmic staining was found in 27 out of 35 cases. Only 11 out of 35 samples displayed nuclear lymphocyte staining. Furthermore, four samples expressed this marker in both the nuclear and cytoplasm of the cervical cells. There is a highly significant difference in FOXP3 expression in the cytoplasm of

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Publication Date
Tue Jan 01 2019
Journal Name
International Journal Of Civil Engineering And Technology
PREDICTION OF BEARING CAPACITY, ANGLE OF INTERNAL FRICTION, COHESION, AND PLASTICITY INDEX USING ANN (CASE STUDY OF BAGHDAD, IRAQ)
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In the last few years, the use of artificial neural network analysis has increased, particularly, in geotechnical engineering problems and has demonstrated some success. In this research, artificial neural network analysis endeavors to predict the relationship between physical and mechanical properties of Baghdad soil by making different trials between standard penetration test, liquid limit, plastic limit, plasticity index, cohesion, angle of internal friction, and bearing capacity. The analysis revealed that the changes in natural water content and plastic limit have a great effect on the cohesion of soil and the angle of internal friction, respectively. . On the other hand, the liquid limit has a great impact on the bearing capacity and

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Publication Date
Tue Jan 01 2019
Journal Name
International Journal Of Civil Engineering And Technology
PREDICTION OF BEARING CAPACITY, ANGLE OF INTERNAL FRICTION, COHESION, AND PLASTICITY INDEX USING ANN (CASE STUDY OF BAGHDAD, IRAQ).
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In the last few years, the use of artificial neural network analysis has increased, particularly, in geotechnical engineering problems and has demonstrated some success. In this research, artificial neural network analysis endeavors to predict the relationship between physical and mechanical properties of Baghdad soil by making different trials between standard penetration test, liquid limit, plastic limit, plasticity index, cohesion, angle of internal friction, and bearing capacity. The analysis revealed that the changes in natural water content and plastic limit have a great effect on the cohesion of soil and the angle of internal friction, respectively. . On the other hand, the liquid limit has a great impact on the bearing capacity and

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