This contribution investigates structural, electronic, and optical properties of cubic barium titanate (BaTiO3) perovskites using first-principles calculations of density functional theory (DFT). Generalized gradient approximations (GGA) alongside with PW91 functional have been implemented for the exchange–correlation potential. The obtained results display that BaTiO3 exhibits a band gap of 3.21 eV which agrees well with the previously experimental and theoretical literature. Interestingly, our results explore that when replacing Pd atom with Ba and Ti atoms at 0.125 content a clear decrease in the electronic band gap of 1.052 and 1.090 eV located within the visible range of electromagnetic wavelengths (EMW). Optical parameters such as a

Investigation of mesomorphic properties of new 1,3,4-thiadiazolines (which are synthesised via many steps in Scheme 1) was carried out in this study. These compounds are designed to have a heterocyclic unit, a carboxylate linkage group and a polar ether chain at the end of the molecule adjacent to the benzene ring, which enhance the dipolar interactions forces (varied from one to eight carbons) to investigate the association properties of their phases. The structure of the target compounds and the intermediates were confirmed by 1H NMR, 13C NMR, mass and FTIR spectral techniques. Polarised microscopic studies revealed that all the compounds in the series exhibited enantiotropic liquid crystalline properties. This was further confirmed using

Density functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were ca

The study aims to indicate the role of the agricultural initiative in building agricultural development, mediated by activation of the role of internal and external audit on agricultural initiative projects, for the purpose of meeting the challenges of abuses on agricultural land and lack of water used in agriculture and proportions of high poverty, which led to the rural people of the migration to the city and leave agriculture and livestock, and that of the main conclusions reached by the researcher. When comparing the work of the external auditing agencies (the Federal Office of Financial Supervision) on the initiative of agricultural projects with internal audit services in the Directorate of Agriculture and branches of the Agricultu

  This research discussed and analyzed the formulation of a strategy to manage tax compliance risks, as an applied research in the General commission for Taxes. The questionnaire was used as a research tool to identify the factors that stimulate or retard the research sample from being compliant. The K-means clustering method was also used to enable the classification of the research sample's views into four behaviors, some of these views pose tax-compliance risks. The research concluded that risk management is a continuous process and that all departments of the General commission for Taxes are responsible for its implementation to enable them to deal with the behavior of the taxpayer towards tax compliance. And it recommended

Wrestling Judo, one of the sports that have seen greatdevelopment in recent years in the world, requiring preparationphysically special, which is to be determined physical aptitude of thebad functional efficiency of the heart and lungs, Efficient physicalclosely linked to the ability of the player performance, as the physicalaptitude to play an important role the possibility of control over theaspects and physical skills during training and competition.The study aims to determine the effect of training on anaerobicendurance according to the average (30-60 sec) in the development ofphysical aptitude for judo players. Used a much more extremeexperimental method on a sample was Blaabat national teamwrestling judo and numbers of 16 for the play

Anchusa strigosa - prickly alkanet from Boraginaceae grows in roadsides, and fields of a broad range of habitats from mediterranean woodlands, to steppe vegetation, to true desert. It is commonly known as" him him" or "lisan al thawr". Anchusa can withstand hard weather conditions and hence is widely cultivated. The color of its flowers can range from pure white to deep cobalt blue. Various parts of A. strigosa are used in traditional medicine for treating several diseases or symptoms, such as abdominal pain, bronchitis, cough, and diarrhea. The goal of this study was to examine the cytotoxic effect of the crude extract of A. strigosa roots and leaves and their fractions against various tumor cell lines: adenoc

The highest incidence of injury is seen in adolescent playing pivoting sports such as soccer, basketball, and handball. Objective: To examine the effectiveness of a neuromuscular prevention program in reducing knee and ankle injuries in adolescent male soccer players.