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 of the molecular structure and radical scavenging activity of six hydroxyphenols which have been introduced as antioxidant compounds. all geometry structures were optimized by m...

In this work, by using density functional theory, the adsorption of Nitramide (NH2NO2) molecule on the surface of pristine, B, As and B&As doped (4,4) armchair aluminum nitride nanotube (AlNNTs) is investigated. From optimized structures the adsorption energy, deformation energy, natural bond orbital (NBO), atom in molecule (AIM), quantum parameters, reduced density gradient (RDG) and molecular...

The present investigation deals  with the reflection and transmission phenomenon due to incident plane longitudinal wave at a plane interface between inviscid fluid half-space and a thermoelastic diffusion solid half-space with dual-phase-lag heat transfer (DPLT) and dual-phase-lag diffusion (DPLD) models. The theory of thermoelasticity with dual-phase-lag heat transfer developed by Roychoudhar...