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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
Mon Jan 01 2018
Journal Name
Journal Of Global Pharma Technology
Synthesis, Diagnosis and Microbiological Studies of Mn+2, Co+2, Ni+2, Cu+2 and Hg+2 Chelates of Two Schiff Bases Derived from OPhathaldehyde
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A new Schiffbase derivative ligands [H4L1] and [H2L2] have been produced by condensed ophathaldehyde with ethylene diamine and [N1, N1'E, N1, N1'E)-N1, N1'-(1, 2-phenylenebis (methan-1-yl- 1ylidene)) diethane-1, 2-diamine] with 2-benzoyl benzoic acid. Schiffbase ligands have been separated and categorized by 1H, 13 C-NMR, (CHN) elemental analysis, UV-visible, mass spectroscopy and FTIR methods. Ten new coordination complexes were prepared and structurally diagnosed: [M(L1)Cl2] and [M2(L2)Cl2] where M(II) = Mn (II), Co(II), Ni(II), Cu(II) and Hg(II). The complexes have been typified by FTIR, UV-visble atomic absorption, molar conductance elemental analysis, and magnetic susceptibility. The details of the ligand (H4L1) compounds are getting a

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Publication Date
Fri Jan 01 2016
Journal Name
International Journal Of Surgery Case Reports
Myositis ossificans: A rare location in the foot. Report of a case and review of literature
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Publication Date
Sat Dec 30 2023
Journal Name
Wasit Journal For Pure Sciences
A Review of Modern Methods of Synthesis 1, 3, 4-Oxadiazole as a Bioactive Compounds
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ABSTRACT: Oxadiazole ring is a heterocyclic molecule with an oxygen and two nitrogen atoms spread throughout its five-membered structure. There are four different isomers that have been discovered, Because of their wide applications in a range of sectors, including medications . Some of these biological activity are; anticonvulsant capacity, anticancer as well, antibacterial, antiviral, antifungal,  antimalarial, antitubercular, anti-asthmatic, antidepressant, antidiabetic, antioxidant, antiparkinsonian, analgesic and  anti-inflammatory, are just some of the therapeutic uses that have drawn attention to drug candidates containing an oxadiazole moiety. This review, we will examine the various methods of oxadiazole synthesis. The mo

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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Global Pharma Technology
Spectrophotometric determination of loratadine in syrup and study viscosity conductivity and thermodynamic of binary mixed systems of surfactants with loratadine"
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Publication Date
Thu Jul 02 2009
Journal Name
Journal Of Educational And Psychological Researches
A study and Evaluation of some of the variables in the Stubborn Child behavior in eating his food Between the ages of 3 to 6 years
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The child realize that the meals time provide golden opportunities to get the attention the child needs. However, many difficulties that may appear about eating food can be avoided, if the family used the right way in dealing with this problem. The study aims, in this case, at searching for the reasons that lies behind the child's obstinacy in eating his food and the attempt to study some variables that is related to the research topic.

The results are summed up as follows:

 

  • The number of the sample children is 3 of both sexes between the ages of 3 to 6 years

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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Response surface methodology: A review on its applications and challenges in microbial cultures
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Publication Date
Fri Mar 31 2017
Journal Name
Journal Of Engineering
Openness and the Degree of Impact on Engagement Learner Department of Architecture Case Study
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        This paper concerns with openness concept in contemporary learning environment, which ranges from physical characters to its relation with learning efficiency and its output. Previous literatures differ to clear the effect of openness on the engagement between learner within themselves, and with this kind of spaces. Engagement means: active participation, the ability of making dialogue, self-reflection and the ability to explore and communicate with them and
within learning space. Research roblem was: The lack of knowledge about the effect of Openness on learner engagement with learning spaces. The two concepts were applied on three types of learning spaces in the Department of the Architectu

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Publication Date
Wed Jan 07 2026
Journal Name
Iraqi Journal Of Science
Synthesis and characterization of some 2-sulphanyl benzimidazole derivatives and study of effect as corrosion inhibitors for carbon steel in sulfuric acid solution
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This research involves the synthesis of some sulphanyl benzimidazole derivatives (Ia-c), which were prepared from reaction of 2-mercaptobenzimidazole substituted benzyl halide, and structures were identified by spectral methods[FTIR, 1H-NMR and 13C-NMR].These compounds were investigated as corrosion inhibitors for carbon steel in 1M H2SO4 solution using weight loss, potentiostatic polarization methods; obtained results showed that the sulphanyl benzimidazole derivatives retard both cathodic and anodic reactions in acidic media, by virtue of adsorption on the carbon steel surface. This adsorption obeyed Langmuir’s adsorption isotherm. The inhibition efficiency of (Ia-c) ranging between (65-92) %. By using different Ib derivative conc

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
Enhancement of vanadium oxide doped Eu+3 for gas sensor application
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Thin films of vanadium oxide nanoparticles doped with different concentrations of europium oxide (2, 4, 6, and 8) wt % are deposited on glass and Si substrates with orientation (111) utilizing by pulsed laser deposition technique using Nd:YAG laser that has a wavelength of 1064 nm, average frequency of 6 Hz and pulse duration of 10 ns. The films were annealed in air at 300 °C for two hours, then the structural, morphological and optical properties are characterized using x-ray diffraction (XRD), Field emission scanning electron microscopy (FESEM) and UV-Vis spectroscopy respectively. The X-ray diffraction results of V2O5:Eu2O3 exhibit that the film has apolycrystalline monoclinic V2O5 and triclinic V4O7 phases. The FESEM image shows a h

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Publication Date
Fri Mar 12 2021
Journal Name
Medico Legal Update
Human Cytomegalovirus Infection as a Risk Factor for Type 2 Diabetes Mellitus Development in a Sample of Iraqi Patients
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Type 2 diabetes mellitus which abbreviate as T2DM is a complex endocrine and metabolic disorder arisingfrom genetic and environmental factors interaction which in turn induce various degrees of insulin functionalalteration on peripheral tissues. Globally, T2DM has develop into a public health problem. Therefore, Thestudy included (75) patients(37 female and 38 males) suffering from T2DM who visit al-kadhimiya teachinghospital with age range 20-80 years and (70) as healthy controls with age range 20-70 years. All studiedgroups were evaluated CMV IgG by ELISA,B. urea, S. Creatinine, cholesterol and triglyceride the resultsshowed that B.urea, S.creatinine and serum cholesterol showed a non-significant differences between studiedgroup,

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