Keywords = Density Functional Theory (DFT)
Computational study of the fullerene effects on the properties of 16 different drugs: A review

Volume 9, Issue 4, October 2018, Pages 325-335

Roya Ahmadi; Mohammad Reza Jalali Sarvestani; Babak Sadeghi

Density functional theory study of the adsorption of NO2 molecule on Nitrogen-doped TiO2 anatase nanoparticles

Volume 6, Issue 1, January 2015, Pages 11-17


A. Rastkar Ebrahimzadeh; M. Abbasi; J. Jahanbin Sardroodi; S. Afshari

A DFT study of NMR parameters for MgO nanotubes

Volume 4, Issue 1, August 2013, Pages 1-6


M. Farahani; Z. Ghasemi; A. Seif