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.
The study aims to display the scientific benefit offered by modern electronic programs for various scientific research methods, while determining the positive scientific role played by these programs in modernizing the methodologies and logic of scientific thinking, especially with the rapid development of the sciences and their curricula.
These programs link accurately with scientific results. The importance of the study is to provide practical mechanisms to highlight the scientific projection of the electronic programs in various steps of scientific research.
A case study was used for Tropes version 8.4, which analyzes written, audio and visual semantic texts and presents a set of statistical results that facilitate the difficult
Focused research aims to provide a framework cognitive analytical nature of real estate investments and how they evaluated in the light of the assessment tools of modern theory of real options, and the possibility to rely on that theory in the detection of the true value of projects, real estate investments that would maximize the value of the investment decision taken, and the analysis of those projects that arise in the real estate markets and environments is the organization, which she was to make sure cases and high-risk, compared with entrances techniques, discounted cash flow (net present value). Based on the assumption lies in the possibility of the application of the implic
... Show MoreThe research aims at the identity of the accounting information and its characteristics, and then to study the possibility of using accounting information in rationalizing the decisions of capital expenditure. The study relied upon the descriptive analytical approach it is suitable to the nature of this study, the hypotheses of the study were tested by using a number of statistical methods by relying on statistical package program (SPSS), and the research concluded that the companies listed in Khartoum Stock Exchange using accounting information in the comparison between investment alternatives available and estimating the number of years required to recover of the investment cost, the challenges that cause weakness in using the
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Objectives: The present study designed to explore the genotoxicity through measurement of Mitotic index in bone marrow and the spleen cells, as possible mechanism of bone marrow and spleen toxicity that induced by irinotecan; and to describe the protective actions of omega 3 against irinotecan induced genotoxicity in bone marrow and the spleen of rats.
Methods: Twenty four (24) rats (Sprague-Dawley) were randomly divided into four groups: Group Ӏ, rats received single oral daily dose of distilled water (2 ml/kg) for 25 days (negative control group); Group ӀӀ (irinotecan-treated), receiv
... Show MoreThis work includes the synthesis of new ester compounds containing two 1,3,4-oxadiazole rings, 15a-c and 16a-c. This was done over seven steps, starting with p-acetamido-phenol 1 and 2-mercaptobenzoimidazole 2. The structure of the products was determined using FT-IR, 1H NMR, and mass spectroscopy. The evaluation of the antimicrobial activities of some prepared compounds was achieved against four types of bacteria (two types of gram-positive bacteria; Staphylococcus aureus and Bacillus subtilis, and two types of gram-negative bacteria, Pseudomonas aeruginosa and E. Coli), as well as against one types of fungus (C. albino). The results show moderate activit against the study bacteria, and the theoretical analysis of the toxi
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Magnetic abrasive finishing (MAF) is one of the advanced finishing processes, which produces a high level of surface quality and is primarily controlled by a magnetic field. This paper study the effect of the magnetic abrasive finishing system on the material removal rate (MRR) and surface roughness (Ra) in terms of magnetic abrasive finishing system for eight of input parameters, and three levels according to Taguchi array (L27) and using the regression model to analysis the output (results). These parameters are the (Poles geometry angle, Gap between the two magnetic poles, Grain size powder, Doze of the ferromagnetic abrasive powder, DC current, Workpiece velocity, Magnetic poles velocity, and Finishi
... Show MoreThis article comprehensively examines the history, diagnosis, genetics, diversity, and treatment of SARS-CoV-2. It details the emergence of coronaviruses over the past 50 years, including the coronavirus from 2019 and its subsequent mutations, along with updated information about this virus. This review explains the development and nomenclature of coronaviruses, their cellular invasion through glycoprotein spikes binding to ACE-2 receptors, and the mechanism of cell entry via endocytosis. Diagnosis methods for COVID-19, including nucleic acid amplification, serology, and imaging techniques like chest X-ray and CT scan tests, are discussed. Treatment approaches for COVID-19 are outlined, emphasizing healthcare, antiviral medications like Rem
... Show MoreThis case series aims to evaluate patients affected with post COVID‐19 mucormycosis from clinical presentation to surgical and pharmacological treatment to improve the disease prognosis.
This case series was conducted at a specialized surgery hospital in Baghdad Medical City for over 10 months. Fifteen cases who had mild to severe COVID‐19 infections followed by symptoms similar to aggressive periodontitis, such as mobility and bone resorption around the multiple maxillary teeth, were included in this case series.
Leigh's syndrome, or sub acute necrotizing encephalomyelopathy, is a rare inherited neurometabolic disease of infancy and early childhood with variable course and prognosis. Rarely, it occurs in juveniles and adults. The diagnosis is difficult and still remains to challenge the clinicians on the basis of history; hence the role of imaging is very essential. It is the neuroimaging, chiefly the Magnetic Resonance Imaging showing characteristic symmetrical necrotic lesions in the basal ganglia and/or brain stem that leads to the diagnosis. Late-onset varieties are rare and only few cases were reported all over the world. Here, I report a case of late onset (juvenile) Leigh syndrome presenting with an acute polyneuropathy. Neuroimaging confi
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