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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 Jan 01 2023
Journal Name
Iraqi Journal Of Hematology
Evaluation of angiopoietin-2 level in patients with multiple myeloma at presentation and in remission state
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The study aimed to assess the level of ANG‑2 in MM patients at diagnosis and in remission state and elaborate on its correlation with interleukin‑6 (IL‑6) and beta‑2 microglobulin (B2M) levels. Sixty MM patients; 20 newly diagnosed (ND), and 40 patients in remission were included. Twenty healthy individuals were included as a control group. Plasma levels of ANG‑2, B2M, and IL‑6 were tested by enzyme‑lin ked immunosorbent assay. There are significant statistical differences between ND patients and those in remission in hemoglobin, neutrophil count, blood urea, serum creatinine, glomerular filtration rate, B2M, IL6, and ANG‑2 (P = 0.001, 0.033, 0.005, 0.001, 0.001, 0.001, 0.004, and 0.001, respectively). ANG‑2 showed signifi

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Publication Date
Thu Jun 01 2023
Journal Name
Russian Journal Of Organic Chemistry
New Quinolin-2-one, Indazole, and Benzisoxazole Derivatives Derived from Chalcones: Synthesis, Characterization, and Biological Activity
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Publication Date
Sun Sep 02 2012
Journal Name
Baghdad Science Journal
Preparation , charactarazition and biological activity of some complexes of potassium 2-carbomethoxy amino-5- trithiocarbonate 1,3,4-thiadiazole
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In this study a new ligand ,(potassium 2-carbomethoxy amino-5-trithiocarbonate 1,3,4-thiadiazole) (L) has been prepared from 2-carbomethoxy amino-5-mercapto 1,3,4-thiadiazole with CS2 in alkali media . The product has been isolated and characterized by appropriate physical measurements, vibrational and electronic spectroscopy. The ligand was used to prepare a number of complexes with some metal ions Co(II), Ni(II) and Cu(II). These complexes have been characterized by FT-IR, UV-Vis spectra, molar conductivity, magnetic susceptibility, melting points and atomic absorption measurements. The nickel and copper complexes have an octahedral geometry while cobalt complex has a tetrahedral geometry. The nature of bonding between the metal ion

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Publication Date
Tue Jan 01 2013
Journal Name
Ibn Al-haitham Jour. For Pure & Appl. Sci.
Synthesis And Characterization Of Some New Metal Complexes Of Ethyl Cyano (2-Methyl Carboxylate Phenyl Azo Acetate)
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Complexes of (Co2+, Ni2+, Cu2+, Zn2+, Cd2+ and Hg2+) with the ligand Ethyl cyano (2-methyl carboxylate phenyl azo acetate) (ECA) have been prepared and characterized by FTIR, (UV-Visible), Atomic absorption spectroscopy, Molar conductivity measurements and magnetic moments measurements. The following general formula has been suggested for the prepared complexes [M(ECA)2]Cl2 where M = (Co2+, Ni2+, Cu2+ ,Zn2+, Cd2+, Hg2+) and the geometry is octahedral.

Publication Date
Mon Jan 17 2011
Journal Name
مجلة كلية التربية
Synthesis and Characterization of Complexes of [(N,N- -Bis(2- Hydroxy Ethyl) Glycine] with Some Metal Salts
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Some transition metal ions (Cr +3, Co+2 , Ni+2,Cu+2, Zn+2,Ag + ,Cd+2 ) complexes of [(N, N- - Bis(2- hydroxy ethyl) Glycine] (Bicine) have been synthesized and characterized by FTIR ,UV-Visble spectroscopy, atomic absorption, magnetic susceptibility, conductivity measurements and study of the nature of the complexes formed in ethanolic solution following the moleratio method. From the results obtained the following general formola have been given for the prepared complexes [M m+ (Bicine)n]. XH2O

Publication Date
Tue Jan 09 2024
Journal Name
Wasit Journal Of Sports Sciences
A Comparative Analytical Study of Some Biomechanical Variables and Their Relationship to The Accuracy of The Performance of The Shooting Skill of Jumping High in The Weak and Strong Foot the Players for Youth Handball
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The research aims to identify the most important variables affecting shooting from jumping high and compare them for the two foot the weak and strong, where the researchers adopted the descriptive method, and the sample was chosen by the intentional method, which consists of (4) players from the Iraqi Sports Army Club, where these variables were studied and their impact on The accuracy of aiming at the two men, and the researchers concluded that most of the players have more accuracy in aiming at the strong leg than at the weak leg, which leads to the loss of many real opportunities during the match because of the players changing the situation or wasting the available opportunity when the position of correction is an opportunity for the w

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Publication Date
Fri Oct 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Evaluating the reality of applying the curriculum axis according to the Iraqi academic accreditation standards / a comparative study of a sample of governmental and private universities and colleges
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The research aims to get acquainted with the evaluation of the reality of the application of the curriculum axis from among the eight Iraqi academic accreditation standards in a sample of governmental and private universities and colleges in Iraq and to identify the main and secondary reasons for it as well as to provide proposed mechanisms and procedures to help reduce gaps, If the research problem is represented in the weak availability of the requirements of the curriculum axis in universities and colleges (the study sample) due to the weak documentation and successful implementation of them and interest in them is still below the level of ambition, In order to arrive at scientific facts, the researchers adopted the comparativ

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Publication Date
Mon Jun 01 2015
Journal Name
The European Physical Journal Applied Physics
A carbon nanotubes photoconductive detector for middle and far infrared regions based on porous silicon and a polyamide nylon polymer
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Publication Date
Thu Mar 31 2022
Journal Name
Journal Of The College Of Education For Women
A Pragmatic Study of Identity Representation in American Political Speeches
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Identity is an influential and flexible concept in social sciences and political studies. The basic sense of identity is looking for uniqueness. In one sense, it is a sign of identification with those we assume they are similar to us or at least in some significant ways they are so. Globalization, migration, modern technologies, media and political conflicts are argued to have a crucial effect on identity representation in terms of the political perspectives specifically in the United States of America. This paper endeavors to investigate how American politicians represent their identities in speeches delivered in different periods of time namely from 2015 to 2018 in terms of the pragmatic paradigm. Three randomly selected speeches by fa

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Publication Date
Thu Apr 23 2020
Journal Name
International Journal Of Innovation, Creativity And Change
A PRAGATIC STUDY OF APOLOGY STRATEGIES IN ONLINE ENGLISH LETTERS
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DBN Rashid, International Journal of Innovation, Creativity and Change, 2020

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