Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO₂ clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO₂ clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0

The present report depicts a convenient route for the synthesis of new N-Mannich bases from Ciprofloxacin (CP) drug. The synthetic route started from the reaction CP drug with 2-mercaptobenzimidazole to give compound [A], the N-Mannich bases analogs of CP [A1-A8] were prepared by the reaction of CP derivative [A] with primary and secondary amine derivatives. The structure of the analogs was confirmed by spectral (1 HNMR and FTIR) and analytical data. This study also includes calculations of total energy and electrostatic potential. In addition, this research aimed to determine the effects of CP derivatives on the activity of various transferase enzymes in sera, such as serum glutamic-oxaloacetic transaminase (GOT) and Glutamate Pyruvate Tra

Abstract: The aim of this study was to evaluate the effect of bone density value in Hounsfield unit derived from cone beam computed tomography (CBCT), and implant dimensions in relation to implant stability parameters namely the resonance frequency analysis and the insertion torque (IT) value. It included 24 patients who received 42 dental implants (DI). The bone density of the planned implant site was preoperatively measured using cone beam computed tomography. The implant stability was measured using Osstell implant stability quotient (ISQ). The ISQ values were recorded immediately postoperatively and after 16 weeks. The IT value was categorized as 35 N/cm or > 35 N/cm. The mean (standard deviation) primary stability was 79.58 (5.27) ISQ,

The purpose of this research is to investigate the impact of corrosive environment (corrosive ferric chloride of 1, 2, 5, 6% wt. at room temperature), immersion period of (48, 72, 96, 120, 144 hours), and surface roughness on pitting corrosion characteristics and use the data to build an artificial neural network and test its ability to predict the depth and intensity of pitting corrosion in a variety of conditions. Pit density and depth were calculated using a pitting corrosion test on carbon steel (C-4130). Pitting corrosion experimental tests were used to develop artificial neural network (ANN) models for predicting pitting corrosion characteristics. It was found that artificial neural network models were shown to be

In an earlier paper, the basic analytical formula for particle-hole nuclear state densities was derived for non-Equidistant Spacing Model (non-ESM) approach. In this paper, an extension of the former equation was made to include pairing. Also a suggestion was made to derive the exact formula for the particle-hole state densities that depends exactly on Fermi energy and nuclear binding energies. The results indicated that the effects of pairing reduce the state density values, with similar dependence in the ESM system but with less strength. The results of the suggested exact formula indicated some modification from earlier non-ESM approximate treatment, on the cost of more calculation time

The Theoretical bases of women's rights in Islamic shariate

Antiviral medications may be the best choices for COVID-19 treatment until particular therapeutic treatments become available. Tamiflu (oseltamivir) is a neuraminidase inhibitor licensed for the management and defense against influenza types A and B. Oseltamivir-based medication combinations are currently being used to treat COVID-19 patients who also have the new coronavirus 1 SARS-CoV-2. 1 Oseltamivir administration was related with a less time spent in the hospital, quicker recovery 1 and discharge, and a decreased mortality rate. Docking is a modern computational method for identifying a hit molecule by assessing the binding ability of molecular medicines within the binding target pocket. In this work, we chose 21 ligand compounds that