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.

Stable new derivative of L-ascorbic acid, 5,6-O-iso propylidene 2,3-O,O acetic acid-Lascorbic acid (L) was synthesized in good yield by the reaction of 5,6-O-isopropylidene-Lascorbic acid with chloroacetic acid in presence of potassium hydroxide. The new product (L) was characterized by 1H, 13C–NMR, mass spectrum and fourier transform infrared (FTIR). The reaction of the ligand (L) with metal bivalent ion., M+2 = (Co, Ni, Cu, Cd, Hg, Mg, Ca, Pb) synthesized and characterized by FTIR, UV-Visible, Molar conductance, Atomic absorption and the molar ratio (Ni+2, Cd+2) complexes. Spectroscopic evidence showed that the binding of the M(II) ions with (L) are through the (C–I=O) Lacton and O-2-CH2COO– as a bidentate manar re

      Many geophysical methods have been applied to locate groundwater in Nigeria’s rural and urban villages. Locating groundwater in low permeability formations like shales and siltstones is even more challenging due to the difficulty of mapping fracture zones within these formations. The fracture zones serve as potential aquifers in low permeability formations and have been the object of groundwater search in shales, siltstones and other low permeability formations. The electrical resistivity method has proven helpful in fracture mapping within low permeability formations due to the existing resistivity contrast usually observed between the fractured and non-fractured sections in the Shales and Siltstones. Three vertical electri

New series of 4, 4'-((2-(Aryl)-1H-benzo [d] imidazole-1, 3 (2H)-diyl) bis (methylene)) Diphenol (3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydr

Advertisement on smart phone shopping apps are a new way of driving users to satisfy their needs and influence their purchasing decisions, In this way, the research could be aimed to know The role of the relationship between the motivations for audience exposure to shopping apps advertisement and purchasing decisions, In order to achieve the objectives of the research, the researcher adopted the survey method and used the questionnaire and the scale to collect data and information, The researcher chose the "random sample multi stages", The sample size was (475) respondents from Baghdad city center (18 years and above) women and men.

A new series of Fe (III) , Co (II) , Ni (II) and Cu (II) complexes of the Schiff base, 5 (2-hydroxy benzylidine) -2-thio ether -1, 3, 4-thiadiazole were prepared and characterized .The imine behaves as a bidentate. The nature of bonding and the stereochemistry of the complexes were deduced from metal analyses, infrared, electronic spectra,magnetic susceptibility and conductivity measurements, an octahedral geometry was suggested for all complexes except the copper complex has a square planar geometry .preliminary in vitro tests for antimicrobial activity show that all the prepared compounds except iron complex display good activity to gram positive Staphelococcus aures and gram negative Escherchia coli.

Removing Congo red (CR) is critical in wastewater treatment. We introduce a combination of electrocoagulation (EC) and electro-oxidation (EO) to address the elimination of CR. We also discuss the deposition of triple oxides (Cu–Mn–Ni) simultaneously on both anodic and cathodic graphite electrodes at constant current density. These electrodes efficiently worked as anodes in the EC-EO system. The EC-CO combination eliminated around 98 % of the CR dye and about 95 % of the Chemical Oxygen demand (COD), and similar results were obtained with the absence of NaCl. Thus, EC-EO is a promising technique to remove CR in an environmentally friendly pathway.

Background: Molar Incisor hypomineralisation (MIH) is one of the biggest challenges with great clinical interest. Currently, the etiology of MIH remains unclear. There is no previous study concerning school children aged 7 – 9 years in Al-Najaf governorate in order to estimate the prevalence and severity of molar incisor hypomineralisation and the possible associated risk factors. This study aimed to estimate the prevalence, severity and the possible associated etiological factors of molar incisor hypomineralisation and also to study the correlation between body mass index and molar incisor hypomineralisation. Material and Methods: Across sectional study conducted at Al-Najaf Governorate. A total of 600 children were enrolled those

In this work, two groups of nanocomposite material, was prepared from unsaturated polyester resin (UPE), they were prepared by hand lay-up method. The first group was consisting of (UPE) reinforced with individually (ZrO2) nanoparticles with particle size (47.23nm). The second group consists of (UPE) reinforced with hybrid nanoparticles consisting of zirconium oxide and yttrium oxide (70% ZrO2 + 30% Y2O3) with particles size (83.98nm). This study includes the effect of selected volume fraction (0.5%, 1%, 1.5%, 2%, 2.5%, 3%) for both reinforcement nano materials. Experimental investigation was carried out by analyzing the thermo-physical properties like thermal conductivity, thermal diffusivity and specific heat for the polymeric composit

To determine the potential of gingival crevicular fluid (GCF) volume, E‐cadherin and total antioxidant capacity (TAC) levels to predict the outcomes of nonsurgical periodontal therapy (NSPT) for periodontitis patients.