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.

Five new lanthanide complexes based on azomethine (Schiff bases) ligands have been synthesized, including La, Nd, Er, Gd, and Dy. Complexes were synthesized using the azomethine Schiff bases resulting from condensation reactions between 4-aminoantipyrine and acetonylacetone. The structural characteristics of azomethine obtained are characterized quantitatively and qualitatively through various techniques, including elemental analyses, magnetic susceptibility measurement, molar conductivity, infrared, ultraviolet absorption, GC-mass, and 1H- and 13C-NMR spectroscopy studies. The structural characteristics of Ln+3 complexes indicate that the complexes possess a composition of a specific type. Based on the elemental analyses, magnetic

This research concentrate on cultivated Iraqi Agave attenuata dried leaves and roots, because of little studies on this plant especially on the root that lead to the eager of study and comparison of phytochemical constituents between leaves and root. Extraction of bioactive constituents was carried out using several solvents with increasing polarity (n-hexane, ethyl acetate and methanol) by soxhlet apparatus. Steroidal saponins in Agave genus is well documented in many species, lightening the minds in this research on extraction method which is specific for steroidal saponins. Phytochemical screening was done by GC/MS for n-hexane fraction, qualitative and quantitative estimation of several bioactive constituents (caffe

The Electro-Fenton oxidation process is one of the essential advanced electrochemical oxidation processes used to treat Phenol and its derivatives in wastewater. The Electro-Fenton oxidation process was carried out at an ambient temperature at different current density (2, 4, 6, 8 mA/cm²) for up to 6 h. Sodium Sulfate at a concentration of 0.05M was used as a supporting electrolyte, and 0.4 mM of Ferrous ion concentration (Fe²⁺) was used as a catalyst. The electrolyte cell consists of graphite modified by an electrodepositing layer of PbO₂ on its surface as anode and carbon fiber modified with Graphene as a cathode. The results indicated that Phenol concentration decreases with an increase in current dens

The N-[(2,3-dioxoindolin-1-yl)-N-methylbenzamide] was prepared by the reaction of acetanilide with isatin then in presence of added paraformaldehyde, the prepared ligand was identified by microelemental analysis, FT.IR and UV-Vis spectroscopic techniques. Treatment of the prepared ligand with the following selected metal ions (CoII, NiII, CuII and ZnII) in aqueous ethanol with a 1:2 M:L ratio, yielded a series of complexes of the general formula [M(L)2Cl2]. The prepared complexes were characterized using flame atomic absorption, (C.H.N) analysis, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. Chloride ion content was also evaluated by (Mohr method). From the obtained data the octahed

Background: Masseter muscle is one of the most obvious muscles of mastication and considered as one indicator of jaw muscle activity. It has a major influence on the transverse growth of the midface and the vertical growth of the mandible. This study undertaken to determine the role of cephalometric analysis for discrimination between Cl I and Cl III skeletal relationships, determine the role of ultrasonography in determination of masseter muscle thickness, compare masseter muscle thickness between Cl I and Cl III skeletal relationships, and determine the effect of gender on masseter muscle thickness. Material and Method: The sample of the current study consisted of 70 Iraqi subjects 40 males and 30 females with age ranging 18-25 years. The

Antibiotic resistance has been a growing worldwide public health issue. The World Health Organization (WHO) has stated that the search for new antibiotics is slow, while antibiotic resistance is growing. WHO has also declared that antibiotic resistance is one of the top 10 global public health threats facing humanity in the 21st century. Therefore, this review discusses the potential of metal-based drugs as antibacterial agents from the period of the early 2000s to date. The review reveals that a lot of preliminary work has been done to assess these as potential drugs. However, their mode of action is faintly described. Furthermore, a few examples of metal-based drugs assessed for their modes of action are described. These compounds are ide

الوصف A simple chemistry method approach was used to synthesise new ligand derivate from L-ascorbic acid and its complexes. All of them were water-soluble and are used quite extensively in the medical and pharmaceutical fields. This study synthesised the new ligand derivative from L-ascorbic acid-base using the following steps: A 5, 6-O-isopropylidene-L-ascorbic acid was prepared by reacting dry acetone with L-ascorbic acid followed by reacting it with trichloroacetic acid to yield [chloro (carboxylic) methylidene]-5, 6-O-isopropylidene-L-ascorbic acid in the second stage. In the third stage, the derivative was reacted with (methyl (6-methyl-2-pyridylmethyl) amine to create a new ligand (ONMILA). This novel ligand was identified using