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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
Wed Apr 19 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Spectral Studies of Some Metal Complexes with Bis[O,O-2,3;O,O-5,6(Chlorocarboxylic Methyliden)] L-Ascorbic Acid
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 The reaction of L-ascorbic acid with the tirchloroacetic acid in the presence of potassium hydroxide gave new product Bis[O,O-2,3;O,O-5,6(chlorocarboxylicmethyliden)]Lascorbic acid (H2L) which was isolated and characterized by 1H,13C-NMR, elemental analysis (C,H,N), UV-Visible and Fourier Transform Infrared (FTIR). The complexes of the ligand (H2L) with metal ions, M+2= (Cu, Co, Ni, Cd and Hg) were synthesized and characterized by FTIR, UV-Visible, molar conductance, atomic absorption, magnetic susceptibility and the molar ratio. The analysis evidence showed the binding of the metal ions with (H2L) through the bicarboxylato group manner resulting in six-coordinated metal ion. The TLC for (H2L) and complexes showed one spot for each

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Publication Date
Mon Dec 05 2022
Journal Name
Baghdad Science Journal
MSRD-Unet: Multiscale Residual Dilated U-Net for Medical Image Segmentation
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Semantic segmentation is an exciting research topic in medical image analysis because it aims to detect objects in medical images. In recent years, approaches based on deep learning have shown a more reliable performance than traditional approaches in medical image segmentation. The U-Net network is one of the most successful end-to-end convolutional neural networks (CNNs) presented for medical image segmentation. This paper proposes a multiscale Residual Dilated convolution neural network (MSRD-UNet) based on U-Net. MSRD-UNet replaced the traditional convolution block with a novel deeper block that fuses multi-layer features using dilated and residual convolution. In addition, the squeeze and execution attention mechanism (SE) and the s

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Publication Date
Wed May 01 2024
Journal Name
Journal Of Physics: Conference Series
Analyze the Structure and Electrical Properties of PbBr<sub>2</sub> Ca<sub>1.9</sub>Sb<sub>0.1</sub>Cu<sub>3</sub>O<sub>8+</sub> <sub>δ</sub> Superconducting Gamma Irradiation
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The purpose of the current work was to evaluate the effect of Radiation of Gamma on the superconducting characteristics of the compound PbBr2Ca1.9Sb0.1Cu3O8+δ utilizing a 137Cs source at doses of 10, 15, and 20MRad. Solid state reaction technology was used to prepare the samples. Before and after irradiation, X-ray diffraction (XRD) and superconductor properties were examined. Results indicated that the tetragonal structure of our chemical corresponds to the Pb-1223 phase with an increase in the ratio c/a as a result of gamma irradiation. (Tc (onset) ) and on set temperature Tc (offset)) were also dropping from 113 to the 85.6 K and 129.5 to 97 K, respectively, for a transition temperatu

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Publication Date
Fri Jan 01 2010
Journal Name
Journal Of The College Of Education, Al-mustansiriya University
Synthesis and ldentification of metal complexes of 1- phenyl -3, (2'(S'phenyl amine)'l, 3, 4-thiad iazole'Z'yl) phenyl thiourea.
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Complexes of 1-phenyl-3-(2(-5-(phenyl amino)-1,3,4- thiadiazole-2-yl)phenyl) thiourea have been prepared and characteized by elemental analysis, Ff-[R, and u.v./ visible spectra moreover, determination of metal content M%o by flame atomic absorption spectroscopy, molar conductance in DMSO solution and magnetic moments (peffl. The result showed that the ligand (L) was coordinated to Mn*2, Ni*2, Ct*2,2n*2,Cd*2, and Hg*2 ions through the nitrogen atoms and sulpher atoms. From the result obtained, rhe following general formula [MLClz] has been given for the prepared complexes with an octahedral geometry around the metal ions for all complexes. where M= Mn*2, Ni*2, cu*2, zn*z, cd*z, and Hg*2 l= l-phenyl-3-(2-(5-(phenyl amino)-1, 3,

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Publication Date
Wed Jun 03 2015
Journal Name
Baghdad
Synthesis, characterization and Antibacterial of 2, 3 Dihydrobenzo Thiazole -2- Carboxylic acid complexes with some selected Metal ions.
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Publication Date
Mon Jul 01 2019
Journal Name
Journal Of Physics: Conference Series
Effect of Nickel Substitution On Structural and Electrical Properties of Hg<sub>0.5</sub>Pb<sub>0.5</sub>Ba<sub>2</sub>Ca<sub>2</sub>Cu<sub>3-y</sub>Ni<sub>y</sub>O<sub>8+δ</sub> Superconductor Composite
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Abstract<p>six specimens of the Hg<sub>0.5</sub>Pb<sub>0.5</sub>Ba<sub>2</sub>Ca<sub>2</sub>Cu<sub>3-y</sub> <italic>Ni<sub>y</sub> </italic>O<sub>8+δ</sub> (y=0.2,0.4,0.6,0.8,1.0) superconducting compound were prepared by solid state reaction method, with sintering temperature equal to 1123K for 24 hours. The electrical resistivity was examined by the four probe technique, It was found that all the specimens have metallic behavior and increasing the critical temperature with increasing nickel concentration. The optimum critical temperature T<sub>c</sub> was found equal </p> ... Show More
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Publication Date
Fri Apr 24 2020
Journal Name
Opción
Hyperbole in poetry: A case study of exaggeration
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The present study identifies the linguistic means used to realize hyperbole in poetry as a rhetorical device that makes readers experience the beauty of poetic language. To achieve the aim of the study, a model of analysis in accordance with Spitzbardt (1963), Norrick (1982), and McCarthy & Carter (2004) is used. The analysis of data under investigation reveals that hyperbole is a crucial aid used by poets to portrait the real world as imaginative. In conclusion, poets prefer using lexico-grammatical repertoires than lexico-grammatical configurations. Keywords

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Publication Date
Thu Feb 16 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Isolation and Structural Characterization of Quercetin 3-O-Rhamnoside and Essential oil Estimation from Leaves of Iraqi Cupressus sempervirens L (Conference Paper )#
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     Cupressus sempervirens L., Cupressaceae, that is known as evergreen cypress, Mediterranean cypress and in Arabic called “al -Sarw. It is an evergreen, medium sized, longevity, and wide distributed over all the world. The plant represents an important member of conifer plants which characterized with aromatic leaves and cones. Cupressus sempervirens have been ethnobotanical uses as an antiseptic, relief of cough, astringent, antispasmodic, wound healing and anti-inflammatory. Aims of this work are phytochemical analysis, isolation and structural identification of Quercitroside (quercitrin) and essential oil in Iraqi C. sempervirens. Isolation of quercitrin was

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Publication Date
Mon Dec 18 2017
Journal Name
Al-khwarizmi Engineering Journal
Fabrication and Characterization of Tri Metal Oxides by Chemical Spray Pyrolysis Technique as a Gas Sensor
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In this research tri metal oxides were fabricated by simple chemical spray pyrolysis technique from (Sn(NO3)2.20 H2O, Zn(NO3)2.6 H2O, Cd(NO3)2.4 H2O) salts at concentration 0.1M with mixing weight ratio 50:50 were fabricated on silicon substrate n-type (111). (with & without the presence of grooves by the following diemensions (20μm width, 7.5μm depth) with thickness was about ( 0.1 ±0.05 µm) using water soluble as precursors at a substrate temperature 550 ºC±5, with spray distance (15 cm) and their gas sensing properties toward H2S gas at different concentrations (10,50,100,500 ppmv) in air were investigated at room te

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Publication Date
Tue Mar 30 2010
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Numerical study of the mixed convection flow over a square cylinder
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In this work, a numerical study is performed to predict the solution of two – dimensional, steady and laminar mixed convection flow over a square cylinder placed symmetrically in a vertical parallel plate. A finite difference method is employed to solve the governing differential equations, continuity, momentum, and energy equation balances. The solution is obtained for stream function, vorticity and temperature as dependent variables by iterative technique known as successive over relaxation. The flow and temperature patterns are obtained for Reynolds number and Grashof number at (Re= -50,50,100,-100) (positive or negative value refers to aidding or opposing buoyancy , +1 assisting flow, -1 opposing flow) and (102 to 105) , respective

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