At the present study, different properties of Sarin with the formula [(CH3)2CHO]CH3POF was studiedin gas phase. Geometrical optimizations of Sarin, single point calculation, NMR and Electricalparameters were carried out in gas phase with the Hartee -Fock method coupled to 6-31g* basis setsfor all atoms. The results obtained from a comparison between tables and charts came up fordiscussion and a...

The Dopamine has been studied theoretically at the B3LYP/6-31G* level were performed in gasphase. We calculated physical parameters like atomic charges, energy (=>), asymmetry parameter(?), chemical shift @iso, dipole moment and isotropic NMR determinant and in this work we usedGaussian 03 at NMR and calculation by using B3LYP methods with 6-31G* basis set.

In this research, the Magnetite nanoparticles (Fe304) were prepared by coprecipitation of Fe- andGinger is a well known spice and flavoring agent which has also been used in traditional medicine inmany countries. Ginger contains essential oils including gingerol and zingiberene. It also containspungent principles such as zingerone, and shogaol. In the paper six theoretical methods were used toc...

The interaction of DPPA which is an important component in cellular membrane with molecules of water asmedia, cause some changes in geometry of DPPA .In this study we focused our attention on comparing thismolecule with related hydrated complexes employing different basis sets at hartree-fock levels of theory. Thetheoretical NMR shielding tensor of some imported atoms were also reported.

In this study, catalyst of rutile titanium dioxide nanoparticles (rTiO2-NP) has been investigated for the removal and reduction of unburned hydrocarbons as benzopyran. To evaluate and calculate the thermodynamic properties of this aim, pollutants are closed to the nanoparticles and converted them into other products and the carbon dioxide molecules are simulated in the 12th steps. The geometric...

In this work, Boltzmann transform has been used to analyze the problem of freezing of pure Aluminum in semi-infinite domain. The uniqueness of solution (solidification front location) has been proved using the characteristics of the functions appeared in solution. The effect of density change on temperature distribution and errors resulting from ignoring this change have been investigated. The ...