new type of heterogeneous nanocatalyst for deoximation based on tungsten oxide supported on mesoporousmolecular sieve mcm-41 was developed. this new system representes inexpensive and highly activeheterogeneous nanocatalyst for deoximation under green and mild reaction conditions.

In this paper we numerically investigate the effect of relative phase on thestability of temporal bright solitons in a Nano PT- Symmetric nonlinear directionalcoupler (NLDC) by considering gain in bar and loss in cross. We also study the effect ofrelative phase on the output perturbed bright solitons energies, in the range of   0 to 180 . By using perturbation theory three eigenfunctions an...

Surface energies of Si(001), (110), (111), and (113) surfaces with different reconstructions are calculated systematically using first-principles total-energy method. In order to quantitatively compare their relative stability, the surface energies of different surface orientations and their respective theoretical bulk atom energies are determined simultaneously by linear fitting slab supercell...

Using first-principles calculations we studied the energetics surface energy, step energy, stability with respect to faceting of the lowand high-Miller-index vicinal Cu surfaces, namely, the 111 , 100 , 110 , 311 , 331 , 210 , 211 , 511 , 221 , 711 , 320 , 553 , 410 , 911 , and 332 surfaces. Our calculations are based on density-functional theory employing the all-electron full-potential linear...

Density functional theory methods(DFT) and natural bond orbital (NBO) analysis were used to investigate the effects of isomerism and side chain mutation at a microscopic level on the stability, binding energy and NMR/NQR tensors of structural isomers, L- methionylasparagine (Met-Asn) and L- asparagylmethionine (Asn-Met) in the gas phase. The results represented that the isomerism and side chain...

this study is about complexes of li doped silicon carbide nanotube with thymine and cytosine ingas phase and aqueous solutions. li doped silicon carbide nanotube and its pyrimidine nucleobasecompounds were first modeled by quantum mechanical calculations in gas phase and in water.calculated binding energies indicated the stronger ability of thymine to functionalize silicon carbidenanotube than ...

This study is about Complexes of Li doped silicon carbide nanotube with Thymine and Cytosine ingas phase and aqueous solutions. Li doped silicon carbide nanotube and its pyrimidine nucleobasecompounds were first modeled by Quantum mechanical calculations in gas phase and in water.Calculated binding energies indicated the stronger ability of thymine to functionalize silicon carbidenanotube than ...

using the density functional theory (dft) level by means of 3-21g, 6-31g and 6-31+g (d) basissets, the structural optimization of isolated pyrazole and pyrazoline was done in the gas phase. then,the calculation about the solvent effect on the stability energies of pyrazole and pyrazoline wasperformed for the ten solvents using pcm model method at b3lyp/6-31+g(d) and then the dielectriceffects o...

the present study was conducted to determine the relative contribution of initial quality and compositional parameters to the rate of changes (rctpc) in the content of total polar compounds (tpc), which is considered to be one of the most reliable indicators of heated oils quality, of olive oil during continuous heating at 180 ºc. the ratio between monounsaturated and polyunsaturated fatty acid...