Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs a

In this article, the notions  are introduced by using soft ideal and soft semi-open sets, which are - - - -closed sets " -closed" where many of the properties of these sets are clarified. Some games by using soft- -semi, soft separation axioms: like ( ₀   ( ₀  Using many figures and proposition to study the relationships among these kinds of games with some examples are explained.

Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO₂) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO₂-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl

Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo₂N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (

Today technology using nanoparticle when treatment pathogentic microorganism and we focused on this here. It was found that the species of streptococcus used in present study were sensitive to erythromycin. In present study focusing biofilm formation by Streptococcus spp was evaluated. Species S. mutans was found that highest amount of biofilm compare with the other species. The aim of report effect (SNPs) on ability of biofilm form different species of streptococcus. The anti-biofilm effect of SNPs was in concentration dependent manner. The highest effect of SNP against biofilm formation was found the concentration 160 μg/ml, while the lowest effect was found the lowest used concentration (80 μg/ml) of SNPs. In vivo study revealed that s

In this paper an estimator of reliability function for the pareto dist. Of the first kind has been derived and then a simulation approach by Monte-Calro method was made to compare the Bayers estimator of reliability function and the maximum likelihood estimator for this function. It has been found that the Bayes. estimator was better than maximum likelihood estimator for all sample sizes using Integral mean square error(IMSE).

      Iodine-131 has become an essential radionuclide used in nuclear medicine for clinical and research purposes. The increase use of this radionuclide in medicine for diagnostic and treatment of thyroid diseases creates a demand to obtain a feasible methodology for occupational or accidental monitoring of internal contamination. In this study, two techniques were employed to find an appropriate one of in vivo bioassay for evaluating Iodine-131 body content. A scanning Whole Body Counter (WBC) equipped with 6NaI (Tl) scintillation detector, an anthropomorphic phantom and point source were used. The results showed that the counter sensitivity, as a first approach (conventional method), had a logarithmic and significant correlation w

 Let  be a commutative ring with identity and a fixed ideal of  and  be an unitary -module.We say that a proper submodule  of  is -semi prime submodule if with . In this paper, we investigate some properties of this class of submodules. Also, some characterizations of -semiprime submodules will be given, and we show that under some assumptions -semiprime submodules and semiprime submodules are coincided.