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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 Sep 30 2024
Journal Name
Open Veterinary Journal
Crude aqueous Proteus mirabilis extract with quorum sensing inhibitory activity can increase the susceptibility of multidrug resistant Pseudomonas aeruginosa to antimicrobials
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Background: Suppression of quorum sensing (QS) that regulates many virulence factors, including antimicrobial resistance, in bacteria may subject the pathogenic microbes to the harmful consequences of the antibiotics, increasing their susceptibility to such drugs. Aim: The current study aimed to make an aqueous crude extract from the soil Proteus mirabilis isolate with the use of the gas chromatography-mass spectrometry (GC-MS) technique for its analysis, and then, study the impact of the extract on clinical isolates of Pseudomonas aeruginosa. Methods: Preparation of crude extracts from P. mirabilis (both organic and aqueous), which were then analyzed by GC-MS to detect the bioactive ingredients. Furthermore, the extract’s capability to i

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Publication Date
Tue Oct 25 2022
Journal Name
Aip Conference Proceedings
The structural properties of mawsoniteCu6Fe2 S8Sn[CFTS] thin films effected by violet laser irradiation deposited via semi-computerized spray pyrolysis technique
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Publication Date
Mon Aug 05 2024
Journal Name
Food And Bioprocess Technology
Development of an Innovative Reinforced Food Packaging Film Based on Corn Starch/Hydroxypropyl Methylcellulose/Nanocrystalline Cellulose Incorporated with Nanogel Containing Quercetin
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Publication Date
Wed Apr 01 2020
Journal Name
Biochemical And Cellular Archives
Immunohistochemical evaluation of epidermal growth factor expression in skin wound treated by capparis spinosa flavonoid extract in alloxan induced diabetes rats
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In diabetes, impaired wound healing and other tissue abnormalities are considered major concerns. Many factorsaffect the time and quality of wound healing. One of the purposes of medical sciences is wound healing in a short time withreduced side effects. The herbal products are more precious in both prophylaxis as well as curative in delayed diabetic woundhealing activity when compared to synthetic drugs.A wide range of evidence has shown that capers plant possesses differentbiological effects, including antioxidant, anticancer and antibacterial effects. Phytochemical analysis shows thatC. spinosahashigh quantities of bioactive constituents, including polyphenolic compounds, which are responsible for its health-promotingeffects. The healing

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Publication Date
Thu Jan 27 2022
Journal Name
Journal Of Population Therapeutics And Clinical Pharmacology
Is adding an Oral Antibiotic with the Topical Antibiotic-Steroid Useful in Treatment of Uncomplicated Acute Otitis Externa in Immunocompetent Patients?
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Publication Date
Sun Mar 01 2020
Journal Name
Baghdad Science Journal
Evaluation of Sex Hormone Levels in Benign Prostatic Hyperplasia Patients Treated with 5 Alpha-Reductase Inhibitor (Finasteride) in Amara city/Iraq
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The present study aimed to determine the serum sex hormone levels among Benign Prostatic Hyperplasia (BPH) patients before and after 3 months of oral administration of 5-α reductase inhibitor(finasteride). Forty BPH patients and 40 healthy men from Amara city were involved in this study, their ages were between 40-59 year. They were all subjected  to direct estimation of hormones by MinVidas method including Testosterone (T), Estradiol (E2), Follicle Stimulating Hormone (FSH), Luteinizing Hormone (LH), Prolactin (PRL), and Dihydrotestosterone (DHT) before and after 3 months of treatment with 5α-reductase inhibitor (finasteride) (the healthy individuals didn’t take finasteride).The results showed that T level was significantly lo

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Publication Date
Wed Jan 21 2026
Journal Name
Advanced Materials Research
Sustainable Removal of Heavy Metals from Aqueous Solutions Using Untreated Cellulose from Office Paper Waste Based on the Circular Economy Approach
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This study explored the feasibility of removing nickel (Ni) and Pb (II) from water solutions using the adsorption technique by cellulose recovered from office paper waste. Metal removal is required to reduce the direct or indirect exposure of industrial waste to the environment, due to its potential for harm to human health and ecosystems. The release criterion is maintained to keep the efficient wastewater treatment of the metals of concern, which are toxic to both humans and other organisms. The cellulose was first prepared from office paper waste. The removal values can be rationalized as follows: Lead removal efficiencies of were obtained upto %95.0632, while the removals of nickel were obtained as 54.3866%. The adsorption proce

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Publication Date
Thu Sep 01 2022
Journal Name
Fuel
Experimental evaluation of Carbon Dioxide-Assisted Gravity Drainage process (CO2-AGD) to improve oil recovery in reservoirs with strong water drive
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Publication Date
Fri May 01 2026
Journal Name
Naunyn-schmiedeberg's Archives Of Pharmacology
Possible protective effects of tirzepatide on polycystic ovary syndrome in female rat model induced by testosterone propionate in comparison to metformin
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Polycystic ovary syndrome (PCOS) is a complex endocrine–metabolic disorder characterized by hyperandrogenism, ovulatory dysfunction, insulin resistance, and chronic inflammation resulting in reproductive and metabolic complications. Traditional metformin therapy improves insulin sensitivity, while newer dual incretin agonists, such as tirzepatide, may offer broader metabolic and ovarian protection. The objective of this study is to investigate whether tirzepatide could alter hormonal parameters, metabolism, inflammation, and histopathology of a testosterone propionate–induced PCOS rat model compared with metformin. Thirty prepubertal female Wistar rats were divided into five groups (n = 6). PCOS was induced by testosterone propionate (1

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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Measuring the Implementation gap of Operational requirement according to the international standard (ISO 9001:2015) in the National Insurance Company : Applied research.
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The aim of the research is to diagnose and analyze the gap between the actual reality and the application of the eighth requirement (operation) in the National Insurance Company in accordance with the international standard specification for the quality management system (ISO 9001:2015), which is related to the planning, implementation and control of operations, which would raise the level of performance of employees and be reflected in the provision of An appropriate service for the faithful, as the reality of the condition of the requirement was studied by identifying the strengths and weaknesses of the system to diagnose the gap and find ways to address it. A workshop was held with company officials, through which questions were raise

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