carbon nanostructures are famous structures which are used in several industries such as separation, treatment, energy storage (i.e. methane and hydrogen storage), etc. a successful modeling of activated carbon preparation is very important in saving time and money. there are some attempts to achieve the appropriate theoretical modeling of activated carbon preparation but most of them were almo...

The kinetics and mechanism of the reaction of 5-nitro-1H-benzo[d] imidazole to produce 6-nitro-1H-benzo[d] imidazole was studied by employing hybrid meta-density functional theory. MPWBlK/6-31+G** level calculations were carried out to obtain energies and optimize the geometries of all stationary points along the PES, and determine the harmonic vibrational frequencies. Two transition states (TS...

multiple sclerosis (ms) is a chronic inflammatory demyelinating disease of the central nervous system that inflammation, demyelination, oligodendrocyte loss, gliosis, axonal injury and neurodegeneration are the main histopathological hallmarks of the disease. although ms was classically thought as a demyelinating disease, but axonal injury occurs commonly in acute inflammatory lesions. in ms mi...

In this research, a semi empirical approach has been suggested for calculating the activation energyof unimolecular thermal decomposition of vinyl ethers yielding saturated products. The calculationprocedure is based on the use of molecular mechanics (MM) methods. These methods which involvethe construction of the transition state for a molecule mainly consider the formation of a “HydrogenBridg...