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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
Wed Mar 31 2021
Journal Name
Indones. J. Chem.,
Synthesis and DFT Study of the Complexation of Schiff Base Derived Curcumin and L-Tyrosine with Al(III), Ag(I), and Pb(II) Metal Ions
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The multi-dentate Schiff base ligand (H2L), where H2L=2,2'-(((1,3,5,6)-1-(3-((l1-oxidaneyl)-l5-methyl)-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-di ene-3,5-diylidene)bis(azaneylylidene))bis(3-(4-hydroxyphenyl)propanoic acid), has been prepared from curcumin and L- Tyrosine amino acid. The synthesized Schiff base ligand (H2L) and the second ligand 1,10-phenanthroline (phen) are used to prepare the new complexes [Al(L)(phen)]Cl, K[Ag(L)(phen)] and [Pb(L)(phen)]. The synthesized compounds are characterized by magnetic susceptibility measurements, micro elemental analysis (C.H.N), mass spectrometry, molar conductance, FT-infrared, UV-visible, atomic absorption (AA), 13C-NMR, and 1H-NMR spectral studies. The characterization of the

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Publication Date
Wed Jan 03 2024
Journal Name
Revista Brasileira De Engenharia Agrícola E Ambiental
Effect of cold plasma technique on the quality of stored fruits - A case study on apples
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The consumption of fresh fruits has increased nowadays due to the lifestyle of the consumers. Maintaining the quality and nutritional value of cut fruits during storage is difficult compared to whole fruits. Deterioration of internal and external quality usually occurs in freshly harvested fruits. It is necessary to use different techniques to maintain the quality and increase the shelf life of the freshly cut product. This research studied the effect of treating apple slices with cold plasma once and with filtered water again on quality characteristics (hardness, moisture content, sugar content, carbohydrate content, and color) after being stored for five days. The best treatment was determined using two different pressures of the plasma j

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Publication Date
Mon Dec 18 2017
Journal Name
Agronomy
A Case Study of Potential Reasons of Increased Soil Phosphorus Levels in the Northeast United States
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Recent phosphorus (P) pollution in the United States, mainly in Maine, has raised some severe concerns over the use of P fertilizer application rates in agriculture. Phosphorus is the second most limiting nutrient after nitrogen and has damaging impacts on crop yield if found to be deficient. Therefore, farmers tend to apply more P than is required to satisfy any P loss after its application at planting. Several important questions were raised in this study to improve P efficiency and reduce its pollution. The objective of this study was to find potential reasons for P pollution in water bodies despite a decrease in potato acreage. Historically, the potato was found to be responsible for P water contamination due to its high P sensitivity a

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Publication Date
Tue Oct 01 2019
Journal Name
2019 12th International Conference On Developments In Esystems Engineering (dese)
Roadway Deterioration Prediction Using Markov Chain Modeling (Wasit Governorate/ Iraq as a Case Study)
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Publication Date
Fri Dec 01 2023
Journal Name
Nano Biomedicine And Engineering
The Impact of Modified Metallic Nanoparticles on Thermomechanical Properties of PMMA Soft Liner
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Publication Date
Sun Sep 04 2016
Journal Name
Baghdad Science Journal
Surface-Subface Geochemical and Mineralogical Study of Gypcrete in Alexandria Area Central Iraq
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Gypsiferous soil deposits (Gypcrete) are weakly consolidate earthy mixture of secondary gypsum, sand and clay. It is formed in arid and semi- arid area with annual precipitation rainfall less than 400mm. These sediments occur in surface and subsurface in region of little rainfall and rapid evaporation. This research deals with the study of gypcrete in Alexandria to improve the mineralogical and geochemical properties of the gypcrete. The gypcrete soil is used as raw material to produce the plaster for building purposes. Three samples of gypcrete were chemically and geochemically analyzed. The common mineral is howed in 0-0.5m Gypsum followed by Calcite in 0-1m and Quartz in 1-1.5m due to leaching and infiltration by rainfall as well as it

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
The partial substitution of copper with nickel oxide on the Structural and electrical properties of HgBa<sub>2</sub> Ca<sub>2</sub> Cu<sub>3x</sub>Ni<sub>x</sub> O<sub>8+δ</sub> superconducting compound
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Publication Date
Sun Jun 30 2002
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Determination of Surface Diffusion Coefficient for Adsorption Process
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Publication Date
Tue Apr 01 2025
Journal Name
Materials Today Communications
Engineered Composition and Morphology: Unveiling 2D Bi₂(W₁₋ₓMox)O₆ Nanosheets for Enhanced Optical and Ionizing Protection Applications
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Publication Date
Thu Oct 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A study of Hepcidin levels and other Biochemical parameters in woman with Osteoporosis with Type 2 Diabetes Mellitus
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Background: Diabetes mellitus (DM) could be regarded as a set of chronic metabolic disorders which have a common aspect of hyperglycemia. The resistance in the peripheral actions of insulin or impaired insulin secretion could be the reason  hepcidin which is a peptide hormone derived from liver, in systemic iron homeostasis is an essential regulator, and its lopsided production participates in the pathogenesis of iron disorders in spectrum. Osteoporosis often accompanies many diseases like ß-thalassemia, hemochromatosis, sickle liver diseases, cell disease and hemosiderosis featured by iron overload, evidences suggest that Iron overload and iron deficiency are suggested by evidences that they affect bone in a negative way, acting

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