In this article, the N–H BDE and the IP have been computed both in the gas phase and in

solution. In addition, the electronic features such as HOMO orbital distribution and spin

density of neutral and radical ...

In this article, we have applied a DFT method employing the M06-2X functional to the study

2-aminophenol and 3-aminophenol. The O–H BDE and the IP have been computed both in

the gas phase and in solution. On ...

Antioxidants are made for the struggle and reconstruction of the damaged cells, because of their ability in destroying the free radicals. On account of their importance, a theoretical procedure was applied for the study ...