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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
Tue Nov 01 2016
Journal Name
Renewable Energy
Biodiesel production by esterification of oleic acid over zeolite Y prepared from kaolin
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Publication Date
Sun Apr 12 2026
Journal Name
Waste And Biomass Valorization
Treatment of Recycled Concrete Aggregate with Sugarcane Molasses to Produce Durable Asphalt Mixtures
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The incorporation of recycled concrete aggregate (RCA) into asphalt concrete supports circular economy goals by reducing reliance on virgin materials and minimizing construction waste. However, RCA’s inherent limitations, such as high porosity, microcracking, and poor interfacial bonding, compromise the structural integrity and durability of asphalt mixtures. This study introduces sugarcane molasses (SCM), a naturally derived, carbohydrate-rich byproduct of sugarcane refining, as a novel and eco-friendly surface treatment for RCA aimed at enhancing its compatibility with asphalt binders. SCM was applied at 5-6% by weight of RCA replacing coarse aggregate at varying levels (0-100%) to assess its effect on asphalt mixture performance. A com

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Publication Date
Wed Nov 01 2023
Journal Name
Journal Of Dentistry
The in-vitro development of novel enzyme-based chemo-mechanical caries removal agents
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Objectives: Bromelain is a potent proteolytic enzyme that has a unique functionality makes it valuable for various therapeutic purposes. This study aimed to develop three novel formulations based on bromelain to be used as chemomechanical caries removal agents. Methods: The novel agents were prepared using different concentrations of bromelain (10–40 wt. %), with and without 0.1–0.3 wt. % chloramine T or 0.5–1.5 wt. % chlorhexidine (CHX). Based on the enzymatic activity test, three formulations were selected; 30 % bromelain (F1), 30 % bromelain-0.1 % chloramine (F2) and 30 % bromelain-1.5 % CHX (F3). The assessments included molecular docking, Fourier-transform infrared spectroscopy (FTIR), viscosity and pH measurements. The efficie

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Publication Date
Sat Apr 19 2025
Journal Name
Plos One
Early Detection of Autism Spectrum Disorder in Children Using Different Machine Learning Algorithms
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Abstract<p>Autism spectrum disorder(ASD) is a neurological condition marked by impaired communication abilities, social detachment, and repetitive behaviors in individuals. Global health organization facing difficulties in establishing an effective ASD diagnostic system that facilitates precise analysis and early autism prediction. It is a scientific issue that necessitates resolution. This research presents an approach for the early prediction of children with ASD utilizing significant variables through machine learning (ML) methods. Three stages comprise the suggested technique. First, a 1250-case ASD dataset was identified and preprocessed. Five extremely effective traits with high Pearson c</p> ... Show More
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Publication Date
Wed Jan 01 2025
Journal Name
Passer Journal Of Basic And Applied Sciences
Predictive Role of Key Pro-Inflammatory Cytokines in Patients with Acute Myeloid Leukemia
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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of The College Of Languages (jcl)
Analisis de la metáfora en la poema " Noche oscura del alma" de San Juan de la Cruz Analysis metaphor in the poem "Dark Night of the Soul" John of the Cross
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RESUMEN

 Una joven cuenta cómo, en plena noche, aprovechando la tranquilidad de esa hora, sale a escondidas de su casa y va a reunirse con su enamorado. Envuelta en la oscuridad, se deja dirigir por la luz de su propio amor hasta el lugar de la cita, donde la pasión de los amantes culmina. A continuación, relajados por la brisa nocturna, los amantes se adormecen, primero, el amado velado por la amada, por último, ella misma.

Amor entre dos enamorados. Unión mística de alma y Dios , aunque , de hecho , podría servirnos de clara exposición temática el subtitulo con que el poema suele publicarse en la tradición , tanto manuscrita como impresa : Canciones del alma que se goza d

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Publication Date
Sat Aug 31 2019
Journal Name
Iraqi Journal Of Physics
The Q-switched Nd:YAG laser shock processing effects on mechanical properties of C86400 Cu-Zn alloy: Q-switched Nd:YAG laser shock processing effects on mechanical properties of C86400 Cu-Zn alloy
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The aim of this paper is to investigate the effects of Nd:YAG laser shock processing (LSP) on micro-hardness and surface roughness of 86400Cu-Zn alloy. X-ray fluorescence technique was used to analyze the chemical composition of this alloy. LSP treatment was performed with a Q-switched Nd: YAG laser with a wavelength of 1064 nm. The results show that laser shock processing can significantly increase. The micro-hardness and surface roughness of the LSP-treated sample. Vickers diamond indenter was used to measure the micro-hardness of all samples with different laser pulse energy and the different number of laser pulses. It is found that the metal hardness can be significantly increased to more than 80% by increasing the laser energy and t

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Publication Date
Sun Jun 02 2019
Journal Name
Journal Of The College Of Languages
הנאום הדתי של האינטרטקסטואליות התנ''כית ביצירותיו של אברהם רגלסון סיפורים נבחרים מקובץ "בית הניצוץ" Religious Discourse of Biblical Intertextuality in Abraham Regelson Works: Selected Samples from the Collection "House of Brightness"
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Publication Date
Thu Apr 14 2016
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
Determination of Some Biochemical Parameters in Ascaridia galli in chickens Which abundant in the local markets: Determination of Some Biochemical Parameters in Ascaridia galli in chickens Which abundant in the local markets
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The current study included measuring the percent of protein in the extract of nematode Ascaridia galli that infect chickens, it was 1.157% and equivalent to 11.570 mg /L., as well as the amino acid analysis in the nematode A.galli by using a high-performance liquid chromatography technique (HPLC), as was detect five types for amino acids in this extract Leucine, Threonin, Serine, Methionine and Valine as the amount of these amino acids in the extract was as follows 132.973, 26.994, 10.453, 2.243 and 1.888 mg /L., respectively, and other amino acids which Glutamic, Histidine and Tyrosin did not exist in the nematode A.galli.

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Publication Date
Tue Jun 30 2020
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
THE ROLE FEDERAL BOARD OF SUPREME AUDIT IN THE ENVIRONMENTAL MONITORING IN ACCORDANCE WITH INTOSAI STANDARDS: THE ROLE FEDERAL BOARD OF SUPREME AUDIT IN THE ENVIRONMENTAL MONITORING IN ACCORDANCE WITH INTOSAI STANDARDS
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The worsening of environmental problems has led to them being addressed by many entities, the most important of which are the top regulators. Federal Board of supreme audit Office is one of the most important regulators in Iraq. The problem of the research was the fundamental question of the extent to which the Federal Financial Supervisory Office was committed to implementing and exercising environmental control over the audited ones. The refore, the research was based on the main objective of questioning the role of the Federal Financial Supervisory Office in the exercise of environmental control and the compliance of those under its control, by identifying the antosai standards for environmental control, particularly the stand

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