molecular diffusion is one of the important contaminant transport mechanisms through soil and rocks. in this study the molecular diffusion coefficient of marl stone and sand stone from the urmia city landfill site was determined using the best fit method of the observed laboratory data and the predicted theoretical data. the marl stone and sand stone samples were tested under the conditions of ...

in the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using density functional theory (dft) in gas phase. the geometry of the title compound was optimized by b3lyp/6-311+g and b3lyp/6-311+g* methods and the experimental geometrical parameters of the title compo...

highly crystalline and pure lithium metasilicate (li2sio3) and lithium disilicate (li2si2o5) nanomaterials were synthesized by hydrothermal method and characterized by pxrd technique. the changes in the morphology and particle size of the synthesized nanomaterials with reaction time were investigated using sem technique. the uv-vis and photoluminescence spectra of the compounds were studied. th...

The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...

This paper investigates the difference between thickness of zinc-based alloys oxide films in dynamic condition using the oxide-metal-oxide (OMO) sandwich method and static condition by theoretical calculations. In dynamic condition, the thickness of the oxide film in the OMO sandwich sample was characterized by scanning electron microscopy (SEM). In the static condition, the thickness and type ...

Lithium iron orthosilicate (Li2FeSiO4) with Pmn21 space group is theoritically investigated as a chathode material of Li-ion batteries using density functional theory (DFT) calculations. PBE-GGA (+USIC), WC-GGA, L(S)DA (+USIC) and mBJ+LDA(GGA) methods under spin-polarization ferromagnetic (FM) and anti-ferromagnetic (AFM) procedure are used to investigate the material properties, includin...

In the present work, the quantum theoretical calculations of the molecular structure of the compound 2-(Cyclohexylamino)-2-oxo-1-(quinolin-4-yl)ethyl 4-Chlorobenzoate have been predicted using Density Functional Theory (DFT) in the gas phase. The geometry of the title structure was optimized by B3LYP/6-31+G* and HF/6-31+G* levels of theory. The theoretical 1H and 13C NMR chemical shift values o...