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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
African Journal Of Hospitality, Tourism And Leisure
An analytical study of the strategic flexibility variation as a function of the dynamic capabilities based on supply chain management (Case study: The General Petroleum Products Distribution Company in Baghdad)
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
synthesis and characterization of 2 hydroxy
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diasotiation compondnds sulphate upon with melting elemental aryl been used in his mouth for a while of studied

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Publication Date
Fri Feb 27 2026
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of glass flakes reinforcement on the surface hardness and surface roughness of heat-cured poly (methyl methacrylate) denture base material
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Background: Heat-cured poly (methyl methacrylate) the principal material for the fabrication of denture base have a relatively poor mechanical properties. The aim of this study was to investigate the effect of glass flakes used as reinforcement on the surface hardness and surface roughness of the heat-processed acrylic resin material. Material and method: Glass flakes (product code: GF002) pretreated with silane coupling agent were added to Triplex® denture base powder using different concentrations. A total of 100 specimens of similar dimensions (65 x 10 x 2.5) mm were prepared, subdivided into 2 main groups of 50 specimens for each of the study tests. Ten specimens for the control group and 40 specimens for each of the experimental gro

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Publication Date
Sat Jul 30 2022
Journal Name
Gsc Biological And Pharmaceutical Sciences
Review of the freshwater snail Melanoides tuberculata (O. F. Müller, 1774) (Gastropoda, Thiaridae)
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Melanoides tuberculata (O. F. Müller, 1774), a freshwater snail native to eastern Mediterranean, eastern Africa, southeast Asia, southern Asia, India, and Malaysia, it is an effective invader and is now nearly globally distributed. This snail has been studied with interest because of its rapidly distributed, and because of being can serve as compatible intermediate host for many of trematodes in the world. We have summarized information from many articles in order to highlight the most important aspects of this invader snail life.

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Publication Date
Sun Mar 04 2018
Journal Name
Baghdad Science Journal
Biosorption of Safranin-O from Aqueous Solution by Nile Rose Plant (Eichhornia crassipes)
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In this work Aquatic plant (Nile rose) was used to study adsorption of industrial dye (safranin-O from aqueous solution within several operation conditions. The dried leaves of Nile rose plant were used as adsorbents safranin-O from aqueous solution after different activations such as wet and dry enhancements. The data show increasing in dye solution removal percentage for both activation methods of the adsorbent and also dye removal percentage that was obtained by using adsorbent without any treatment with the progress contact time. The dye removal percentages at equilibrium time 40 minutes were 88.7% at non-activation, 92.3% at thermal activation, and 98.3% at acidic activation. The samples adsorbents before and after adsorption which wer

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Publication Date
Fri Nov 01 2019
Journal Name
Journal Of Physics: Conference Series
Data Processing, Storage, and Analysis: Applying Computational Procedures to the Case of a Falling Weight Deflectomer (FWD)
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In the field of civil engineering, the adoption and use of Falling Weight Deflectometers (FWDs) is seen as a response to the ever changing and technology-driven world. Specifically, FWDs refer to devices that aid in evaluating the physical properties of a pavement. This paper has assessed the concepts of data processing, storage, and analysis via FWDs. The device has been found to play an important role in enabling the operators and field practitioners to understand vertical deflection responses upon subjecting pavements to impulse loads. In turn, the resultant data and its analysis outcomes lead to the backcalculation of the state of stiffness, with initial analyses of the deflection bowl occurring in conjunction with the measured or assum

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Publication Date
Sat Jan 03 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Mon May 27 2019
Journal Name
Al-khwarizmi Engineering Journal
Investigation the Optimization of Machining Parameters to Surface Roughness in Free Form Surface of Composite Material
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The aim of this research is to investigation the optimization of the machining parameters (spindle speed, feed rate, depth of cut, diameter of cutter and number of flutes of cutter) of surface roughness for free-form surface of composite material (Aluminum 6061 reinforced boron carbide) by using HSS uncoated flat end mill cutters which are rare use of the free-form surface. Side milling (profile) is the method used in this study by CNC vertical milling machine. The purpose of using ANFIS to obtain the better prediction of surface roughness values and decreased of the error prediction value and get optimum machining parameters by using Taguchi method for the best surface roughness at spindle speed 4500 r.p.m, 920mm/rev feed rate, 0.6mm de

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