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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
Sat Feb 26 2022
Journal Name
Iraqi Journal Of Science
A Comprehensive Study and Analysis of the Chaotic Chua Circuit
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      was studied by taking several different values for the constant α and fixing the other three variables β, c and d with the values 25.58, -0.7142857, and -1.142, respectively. The purpose of this paper is to know the values by which the system transforms from a steady state to a chaotic state under the initial conditions x, y, and z that equal -1.6, 0 and 1.6 respectively. It was found that when the value of α is equal to 0, the Chua system is in a steady state, and when the value of α is equal to 9.5 and the wave is sinusoidal, the system is in oscillation, and when α is equal 13.4 the system is in a Quasi-chaotic state, and finally the system turns to the chaotic state when the value of α equals 15.0

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Publication Date
Thu Jun 18 2020
Journal Name
Rimak International Journal Of Humanities And Social Sciences
STRESS IN ENGLISH AND ARABIC: A CONTRASTIVE STUDY
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DBN Rashid, Rimak International Journal of Humanities and Social Sciences, 2020

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Publication Date
Thu Jun 01 2006
Journal Name
Journal Of The College Of Languages (jcl)
Demonstratives in English and Arabic : A Contrastive Study
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This paper studies the demonstratives as deictic expressions in Standard Arabic and English by outlining their phonological, syntactic and semantic properties in the two languages. On the basis of the outcome of this outline, a contrastive study of the linguistic properties of this group of deictic expressions in the two languages is conducted next. The aim is to find out what generalizations could be made from the results of this contrastive study.

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Publication Date
Mon Mar 02 2015
Journal Name
Chemistry And Materials Research
Synthesis and Characterization of 3,5-Dimethyl-2- (4-nitrophenyl azo)-PhenolComplexes with Co(II) and Ni(II) and Study Its Effect on the Activity of AchEnzyme(invitro)
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Transition metal complexes of Co(II) and Ni(II) with azo dye 3,5-dimethyl-2-(4-nitrophenylazo)-phenol derived from 4-nitoaniline and3,5-dimethylphenol were synthesized. Characterization of these compounds has been done on the basis of elemental analysis,electronic data, FT-IR,UV-Vis and 1 HNMR, as well as magnetic susceptibility and conductivity measurements. The nature of thecomplexes formed were studies following the mole ratio and continuous variation methods, Beer ' s law obeyed over a concentrationrange (1x10 -4 - 3x10 -4 M). High molar absorbtivity of the complex solutions were observed. From the analytical data, thestoichiomerty of the complexes has been found to be 1:2 (Metal:ligand). On the basis of physicochemical data tetrahedral

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Publication Date
Thu Jan 14 2021
Journal Name
Iraqi Journal Of Science
Causes and Characteristics of Professional Mobility for Teachers in Morocco, Case of secondary School Teachers Who Have Chosen to Become Educational Guidance Counselors
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When it comes to changing one's profession after a several years of professional experience in a given field, It must be admitted that the person who adopts this approach is very persevering in the quest for self-realization. Thus, the search for improvement of the working environment and its conditions are often behind this type of choice. To try to understand this phenomenon of professional mobility, we conducted a study that concerning 1st cycle secondary school teachers who became guidance counselors and we focus on two parameters concerning this population: the causes that led them make this choice, and their socio-cultural characteristics (entry profiles). This information was collected via a questionary administered to all active

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Publication Date
Tue Nov 01 2016
Journal Name
Polimery
Synthesis and monomer reactivity ratios of acrylamide with 3-(trimethoxysilyl)propyl methacrylate and tris(methoxyethoxy)vinylsilane copolymers
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Publication Date
Sun Jan 20 2019
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis, Antibacterial and Antifungal Activities for Novel Derivatives of 2,2'-(((1-benzylbenzoimidazol-2-yl)methyl)azanediyl)bis(ethan-1-ol)
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The compound 2,2'-(((1H-benzo(d)imidazol-2-yl)methyl)azanediyl)bis(ethan-1-ol) was reacted with benzyl bromide to afford compound (1) which used as row material to prepare a series of compounds through condensation reaction, the starting compound were reacted with tosyl chloride to protect the OH group  to afford compound 2, then reacted benzyl bromide to produce compound (2), then the compound (2) treated with three compounds ( 2-mercaptobenzthiazole, 2-mercaptobenimidazol and 2-chloromethyl benzimidazole) to form compounds 3a,b, 4a,b and 5a,b respectively. In the another step the click reaction of compound 2,2'-(((1H-benzo(d)imidazol-2-yl)methyl)azanediyl)bis(ethan-1-ol) with Propargyl bromide produce compound  6  which

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Publication Date
Sun Jan 20 2019
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis, Antibacterial and Antifungal Activities for Novel Derivatives of 2,2'-(((1-benzylbenzoimidazol-2-yl)methyl)azanediyl)bis(ethan-1-ol)
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The compound 2,2'-(((1H-benzo(d)imidazol-2-yl)methyl)azanediyl)bis(ethan-1-ol) was reacted with benzyl bromide to afford compound (1) which used as row material to prepare a series of compounds through condensation reaction, the starting compound were reacted with tosyl chloride to protect the OH group  to afford compound 2, then reacted benzyl bromide to produce compound (2), then the compound (2) treated with three compounds ( 2-mercaptobenzthiazole, 2-mercaptobenimidazol and 2-chloromethyl benzimidazole) to form compounds 3a,b, 4a,b and 5a,b respectively. In the another step the click reaction of compound 2,2'-(((1H-benzo(d)imidazol-2-yl)methyl)azanediyl)bis(ethan-1-ol) with Propargyl bromide produce compound  6  which reacted

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Publication Date
Wed May 01 2024
Journal Name
Baghdad Science Journal
Synthesis, Spectroscopy and Biological Activity Study of Some New Complexes with Schiff Base Derived From Malonic Acid Dihydrazide with 2-pyridine Crboxaldehyde
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تم تحضير ثلاث معقدات جديدة Ni (II)و Cu (II) و Zn (II) باستخدام الليكند المحضر الجديد من تفاعل حامض مالونيك ثنائي هيدرازايد مع 2-بيريدين كربوكسالديهايد. حيث شخصت المعقدات لمحضرة وكذلك الليكند باستخدام تقنيات مختلفة مثل FT-IR و UV-Vis و Mass و 1H-NMR و 13C-NMR وتحليل العناصر CHN و تقدير محتوى  الكلور والموصلية المولارية والحساسية المغناطيسية والامتصاص الذري لتشخيص هذه المركبات. لكل معقد محضر جديد من النيكل والنحاس والزنك ، كشفت نتائج ا

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Publication Date
Sat Jan 01 2022
Journal Name
P J M H S
Synthesis and Spectro Scopic Study of Some Metal Transition Amino Organic Compounds with N-(2-OXO-1,2-Dihydropyrimidin-4- Ylcarbamothioyl) Acetamide (DPA)
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A New ligand, N-(2-oxo-1,2- Dihydropyrimidin-4- ylcarbamothioyl) Acetamide (DPA) was prepared by reaction of iso thiosyanate derivative with Cytosine. The ligand has been characterized through elemental analysis, H1 NMR, C13NMR, FT-IR, and UV Visible spectra, such ligand’s transition metal complexes have been characterized through conductivity measurement, FT-IR, UV Visible spectra and magnetic susceptibility, all the complexes of this ligand are solid crystal and molar ratio (2:1) (ligand: metal). The form of molecular for these complexes octa hedral. The general formula [M(DPA)2Cl2], where M+2 = (Mn, Co, Ni, Cu, Zn, Cd, Hg).