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.

Pure cadmium oxide films (CdO) and doped with zinc were prepared at different atomic ratios using a pulsed laser deposition technique using an ND-YAG laser from the targets of the pressed powder capsules. X-ray diffraction measurements showed a cubic-shaped of CdO structure. Another phase appeared, especially in high percentages of zinc, corresponding to the hexagonal structure of zinc. The degree of crystallinity, as well as the crystal size, increased with the increase of the zinc ratio for the used targets. The atomic force microscopy measurements showed that increasing the dopant percentage leads to an increase in the size of the nanoparticles, the particle size distribution was irregular and wide, in addition, to increase the surfac

Background: Depression is a state of low mood and aversion to activity, it can affect a person's thoughts, behavior and sense of well-being. It can affect oral health and lead to an increased risk of dental caries. Dental caries is the most common oral infectious diseases that stresses the immune system and causes changes in cellular and molecular components of peripheral blood and C-Reactive Protein is one of these components, considered a key biomarker of inflammation. This study was conducted to assess the effect of depression status on dental caries among 17 years old secondary school female students in relation to salivary C-Reactive Protein. Materials and Methods: A cross sectional study was carried and the whole sample composed of

The inhibition of 3-Benzyl -2-mercaptoquinoizoline -4 (3H)-one (BMQ) on the corrosion of carbon steel in 0.5 M HCl studied by potentionstat polarization methods at 303–333 K. Results obtained show that BMQ act as inhibitor for carbon steel in HCl solution. The inhibition efficiency increase with increase in BMQ concentration. Activation parameters and Gibbs free energy for the adsorption process using Statistical Physics calculated and discussed. Quantum chemical calculations using DFT at the B3LYP/6-31G level of theory were used to calculate some electronic properties of the molecule to verify any correlation between the inhibitive effect and molecular structure of BMQ. The quantum calculations were proceeded to get data around correlati

In this research, the size strain plot method was used to estimate the particle size and lattice strain of CaTiO3 nanoparticles. The SSP method was developed to calculate new variables, namely stress, and strain energy, and the results were crystallite size (44.7181794 nm) lattice strain (0.001211), This method has been modified to calculate new variables such as stress and its value (184.3046308X10-3Mpa) and strain energy and its value (1.115833287X10-6 KJm-3).

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.

The process of transformation from the central economy to a free economy requires restructuring the economy according to a new economic philosophy that relies on activating the role of private economic activity in which private and medium-sized institutions occupy an essential axis for their active role in the economies of all countries, especially those countries that have directed towards the market mechanism and sector leadership. The special process of economic development and the role that commercial banks can play in advancing the financing of these projects by establishing specialized business incubators for financing.

What encouraged countries to pay attention to these institutions is the ease of

"The aim of the research is to identify the availability of the dimensions of the research variables represented by organizational symmetry and the quality of work-life at the University of Information and Communications Technology, which is one of the formations of the Ministry of Higher Education and Scientific Research in Baghdad, in addition to knowing the relationship and influence between them. The research relied on the descriptive analytical approach based on peer description. The research was analyzed and the research sample consisted of (148) individuals, the sample was chosen using the comprehensive inventory method, data was obtained by relying on the questionnaire which was prepared from ready-made m

Efficiency of Pisum sativum plants in using tricalcium super phosphate (TSP) in presence and absence of mycorrhizal fungi was evaluated in the field experiment in College of Science / Al-Mustansiriyah University. The experiment comprised of (6) treatments prepared from the interaction of two levels of inoculation [non-inoculation with fungus F0 and inoculation with Glomus mosseae fungus (F1)]. And three levels of phosphorus: 0,20,40 Kg P/ha. The experimental size was (1x2)m. Irrigation and hand-weeding were done when needed. The following plant measurements were recorded: (Shoots dry weight, concentration of N and P% in addition to percentage of root infection with mycorrhizal fungi at flowering 50% of plants. The re

In this research the Inter-Particle Expectation Values have been studied for atomics Helium (He) and Beryllium (Be) also for He-like ions, Be-like ions (Li-1, B+1? Li+1, Be+2, B+3) by using Hartree-Fock wave functions, We compared the results to some ions which have the same atomic number from each group with atomic number, We compared the results with published calculations to the last studied .