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.

synthesis, Composition, Spectral, Geometry and Antibacterial Applications ofMn(||),Ni(||),Co(||),Cu(||) and Hg(||) schiff Base complexes of N2O2 mixed donor with 1,10-phenanthroline

Background: The present study aimed to assess the distribution, prevalence, severity of malocclusion in Baghdad governorate in relation to gender and residency Materials and Methods: A multi-stage stratified sampling technique was used in this investigation to make the sample a representative of target population. The sample consisted of 2700 (1349 males and 1351 females) intermediate school students aged 13 years representing 3% of the total target population. A questionnaire was used to determine the perception of occlusion and orthodontic treatment demand of the students and the assessment procedures for occlusal features by direct intraoral measurement using veriner and an instrument to measure the rotated and displaced teeth. Results a

Over the past decades, several studies have examined the subcellular localization of the cauliflower mosaic virus (CaMV) P6 protein by tagging it with GFP (P6-GFP). These investigations have been essential in the development of models for inclusion body formation, nuclear transport, and microfilament-associated intracellular movement of P6 inclusion bodies for delivery of virions to plasmodesmata. Although it was shown early on that the translational transactivation function of P6-GFP was comparable to wild type P6, it has not been possible to incorporate a P6-GFP gene into an infectious clone of CaMV. Consequently, it has not been possible to formally prove that a P6-GFP fusion is comparable in function to the unmodified P6 protein. Here w

A novel series of mixed-ligand complexes of the type, [ML1(L2)3]Clx [M= Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiff base (HL1) as main ligand, nicotinamide (L2) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR,1H-NMR,13C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiff base ligand, HL1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxygen atoms, whereas the sec

Plantation of humic acid nanoparticles on the inert sand through simple impregnation to obtain the permeable reactive barrier (PRB) for treating of groundwater contaminated with copper and cadmium ions. The humic acid was extracted from sewage sludge which is byproduct of the wastewater treatment plant; so, this considers an application of sustainable development. Batch tests signified that the coated sand by humic acid (CSHA) had removal efficiencies exceeded 98 % at contact time, sorbent dosage, and initial pH of 1 h, 0.25 g/50 mL and 7, respectively for 10 mg/L initial concentration and 200 rpm agitation speed. Results proved that physicosorption was the predominant mechanism for metals-CSHA interaction because the sorption data followed

A robust and sensitive analytical method is presented for the extraction and determination of six pharmaceuticals in freshwater sediments.

Background: Repeated teenage pregnancy is a major burden on the healthcare system worldwide. Objective: We aimed to compare teenagers with their first and third pregnancies and to evaluate the likelihood of neonatal complications. Materials and Methods: This cross-sectional study was performed on female teenagers (aged ≤ 19 yr) with singleton pregnancies. The subjects (n = 298) were screened over 12 months. Ninety-six women were excluded, based on the exclusion criteria. The remaining subjects (n = 202) were divided into two groups: teenagers with first pregnancy (n = 96) and teenagers with third pregnancy (n = 47). The subjects were observed throughout pregnancy and delivery. The final sample size of the first and thi

Background: The demand for esthetic orthodontic appliances is increasing; so the esthetic orthodontic archwires were introduced. Among them, Teflon and Epoxy coated stainless steel archwires. The amount of force available from the archwire depends on the structural properties and susceptibility to corrosion. All metallic alloys are changed during immersion in artificial saliva, chlorhexidine mouthwash andtoothpaste, but their behaviors differ from one type to another. They corrode at different rates, which lead to decrease the amount of force applied to the teeth. This in vitro study was designed to evaluate the corrosion pits in stainless steel archwires coated with Teflon and with Epoxy in dry and after immersion in artificial saliva, chl