Keywords = Density Functional Theory (DFT)
Number of Articles: 10
1. Computational study of the fullerene effects on the properties of 16 different drugs: A review

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

Roya Ahmadi; Mohammad Reza Jalali Sarvestani; Babak Sadeghi


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

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

10.7508/ijnd.2015.06.002

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


9. A DFT study of NMR parameters for MgO nanotubes

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

10.7508/ijnd.2013.01.001

M. Farahani; Z. Ghasemi; A. Seif