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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 Mar 01 2020
Journal Name
International Journal Of Pharmaceutical Research
Eco-friendly and Efficient Composition, Diagnosis Theoretical, kinetic studies, Antibacterial and Anticancer Activities of Mixed Some Metal Complexes of Tridentate Schiff base Ligand
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Abstract: Mixed ligand Mn(II), Co(II), Ni(II), Cu (II), Zn(II), and Cd(II) complexes with (TMAP) Schiff base ligand and (8HQ) have been composition and analyzed. Diagnosis by, melting point, solubility, Electronic, mass and IR-spectroscopic studies, conductivity elemental, thermoanalytical analysis displayed the forming of mononuclear complexes. Spectral studies results suggest an octahedral system or the metal (II) mixed complexes. The detainments of molar conductance of the mixed complexes in DMF coincide to electrolytic nature of the mixed complexes, consequently, these complexes could be subedited as [M(TMAP)(8Q)(H2O)]nX.yH2O (M=Co(II) and Cu(II) complexes(where n = 1, y = 0 ); [M(TMAP)(8Q)(H2O)]nX.yH2O (M = (where n = 1, y = 1 for Ni(

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Publication Date
Fri Jan 01 2021
Journal Name
International Journal Of Pharmaceutical Research
Eco-friendly and Efficient Composition, Diagnosis Theoretical, kinetic studies, Antibacterial and Anticancer Activities of Mixed Some Metal Complexes of Tridentate Schiff base Ligand
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Publication Date
Sat Mar 18 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study of Mechanical and Thermal Behavior for Epoxy Reinforced by Fibers
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In this study, epoxy was used as a matrix for composite materials, with E-glass fiber, jute and PVC fiber which was woven roving fiber, as reinforcement with volume fraction (Vf= 30%). There are two of prepared types of epoxy non reinforced, epoxy reinforced with E-glass, jute and PVC fibers including study of mechanical tests (Impact test, Bending test) different temperature and thermal conductivity and calculating the temperatures coefficient at different temperature. Results show that elastic modulus at rate values decrease to the increase of temperature and the impact strength, impact energy and thermal conductivity increase with increase temperature.

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Publication Date
Sun May 07 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Calculation and Study of Gamma ray Attenuation Coefficients for Different Composites
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In this work, the total linear attenuation coefficients µ(cm
-1
) were calculated and studied
for particulate reinforced polymer-based composites. Unsaturated polyester (UP) resin was
used as a matrix filled with different concentrations of Al, Fe, and Pb metal powders as
reinforcements. The effect of the metal powders addition at different weight percentages in
the range of (10,20,30,40,50)wt % and gamma energy on attenuation coefficients was studied.
The results show, as the metallic particulates content increase, the attenuation coefficients will
increase too, while it, were exhibited a decrease in their values when the gamma energy
increase.The total linear attenuation coefficients of gamma ray fo

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Publication Date
Sat Sep 23 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Design and Study of Fractal Optical Modulator for Infrared Transmitted Signal
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The optical modulator was designed by using iterated function

systems (IFSs) by IFS Construction Kit program. The modulator was inserted into the optical system using ZEMAX optical design program. In this program, it is assumed that the modulator is made from one of Ø¢ the infrared transmitting materials. Eight materials at room temperature were used in this study; these are IRTRAN materials, Si, and Ge for the range of 3-9 l-lm.

Systems were evaluated and analyzed by using different criteria,

including spot diagram, modulation transfer function, and point spread function. The effect of optical modulator change with the chang of Ø¢ its material results in focusing of functions and frequencies as requ

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Publication Date
Sun Apr 30 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study Reinforcing and Applied Load of Wear Rate for Epoxy Composites
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This research studies Reinforcing and applied load of  Wear Rate for Epoxy composites contains from epoxy resin (Ep) as a matrix material and reinforced by Gawain red wood flour , Russian white wood flour , glass powder and rock wool fibers , with volume fraction (20%) for all samples in lab conditions.  by using the load (10,20 ,30 ,40) Newton of iron disc for testing  time(10) minute, and the results have shown that the reinforcing of epoxy resin led to decrease  wear rate for all samples except the hybrid composites reinforced earth glass powder , that the wear rate values  decrease  from   (22×10-9g/cm) to (4×10-9g/cm) of composite material(Ep+R.W.F) and thus(Ep+W.W.F)   at la

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Publication Date
Sun Jul 06 2025
Journal Name
Mathematical Theory And Modeling
Some Results on the Group of Lower Unitriangular Matrices L(3,zp)
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The main objective of this paper is to find the order and its exponent, the general form of all conjugacy classes, Artin characters table and Artin exponent for the group of lower unitriangular matrices L(3,? p ), where  p  is prime number.

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Publication Date
Wed May 24 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Identification of Adenosine-3', 5'-Cyclic Monophosphate Purufied From Leukaemic Human Urine
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    Human urinary Adenosine-3',5'-cyclic monophosphate (cAMP) was studied in 90 normal healthy volunteers (49 males and 41 females) aged between (11 months -55 years), and 86 leukemia patients (48 males and 38 females) of four types (25 ALL, 28 AML, 14 CLL, 19 CML) aged between (11 months - 65 years). The study includes the following:- Extraction and purification of urinary cAMP from the interfering nucleotides, proteins, phosphates and pyrophosphates, by using Zinc sulphate –Barium hydroxide precipitation. The extracted cAMP was purified by using Dowax 50W-H+ hydrogen form column chromatography (1x5 cm). Identification of the purified cAMP, this was achieved by applying the following techniques: a- U.V analysis: -

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Publication Date
Mon Mar 27 2023
Journal Name
Iranian Journal Of Materials Science And Engineering
First-Principles Analysis of Cr-Doped SrTiO 3 Perovskite as Optoelectronic Materials
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The influence of Cr3+ doping on the ground state properties of SrTiO 3 perovskite was evaluated using GGA-PBE approximation. Computational modeling results infered an agreement with the previously published literature. The modification of electronic structure and optical properties due to Cr3+ introducing into SrTiO 3 were investigated. Structural parameters assumed that Cr3+ doping alters the electronic structures of SrTiO 3 by shifting the conduction band through lower energies for the Sr and Ti sites. Besides, results showed that the band gap was reduced by approximately 50% when presenting one Cr3+ atom into the SrTiO 3 system and particularly positioned at Sr sites. Interestingly, substituting Ti site by Cr3+ led to eliminating the ban

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Publication Date
Tue Mar 10 2020
Journal Name
Journal Of Research On The Lepidoptera
Study of the Association of Glucagon like Peptide-1 Receptors (GLP-1R) Gene Polymorphism and GLP-1 Hormone Levels in Type 2 Diabetics Patients in Iraq
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