in this work some quantitative structure activity relationship models were developed for prediction of three bioenvironmental parameters of 28 volatile organic compounds, which are used in assessing the behavior of pollutants in soil. these parameters are; half-life, non dimensional effective degradation rate constant and effective péclet number in two type of soil. the most effective descripto...

this study concerns about quantum chemical modeling behavior of 02 on cr (100)surface by using density functional theory (dft) by lanl2dz and 6 — 31g* basissets, we presented the results of our first principles electronic structure calculationson the 02 molecules and their interface with cr (100) surface. the chromium metalhas the body-centered cubic structure, and chromium cluster has five cr ...

W-doped TiO2 with nanoporous structure was synthesized by a one-step low temperature hydrothermal method using TiOSO4 and (NH4)6H2W12O40•xH2O as titanium and tungsten sources. Structure, morphology, specific surface area and chemical state of samples were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS). W-doped nanoporo...

In this work, SO2 adsorption on 13X and 5A was explored at different concentrations, and the results were compared to molecular simulation and models. The adsorbent saturation tests were performed at four different concentrations of 250, 500, 750, and 1000 ppm, and it was observed that saturation would take more time for higher SO2 concentrations. Grand Canonical Monte Carlo method was used for...

X-ray diffraction (XRD) technique due to it's strength for providing visualized atomic model of molecules, stands as first in the field of characterization of new synthesized molecules. Here, the analysis of diffraction data on discrete units of new, not yet fairly known structure of molecule $rm C_{52} H_{60} N_4 S_8 Zn_2$ is performed to obtain a quantitative view of the structure of the syst...

Hepatitis B virus (HBV) infection is a universal health problem and may result into acute, fulminant, chronic hepatitis liver cirrhosis, or hepatocellular carcinoma. Sequence for protein X of HBV was retrieved from Uniprot database. ProtParam from ExPAsy server was used to investigate the physicochemical properties of the protein. Homology modeling was carried out using Phyre2 server, and refin...

background and objectives: entomopathogenic nematodes, belonging to the family heterorhabditis and steinernematidae, are reported to be symbiotically associated with specific bacteria and the secondary metabolites produced by these bacteria possess antimicrobial activity. in this study, bacteria were isolated from nematodes belonging to the family rhabditidae, and the antimicrobial activity was...