Keywords = DFT
Number of Articles: 13
1. Computational studies on the interaction of vitamin C (ascorbic acid) with nitrogen modified TiO2 anatase nanoparticles

Articles in Press, Accepted Manuscript, Available Online from 21 December 2017

10.22034/jna.2017.543754.1035

Amirali Abbasi; Jaber Jahanbin Sardroodi


2. Adsorption of ozone molecules on AlP-codoped stanene nanosheet: A density functional theory study

Articles in Press, Accepted Manuscript, Available Online from 01 January 2019

10.22034/jna.2019.579776.1121

Amirali Abbasi


3. Adenine molecule interacting with golden nanocluster: A dispersion corrected DFT study

Articles in Press, Accepted Manuscript, Available Online from 16 November 2019

10.22034/jna.2019.1871649.1151

Ghazaleh Hashemkhani; Malak Hekmati; Masoud Darvish Ganji


5. MXene-based Nanostructures for Water Splitting Process Using the Density Functional Theory

Articles in Press, Accepted Manuscript, Available Online from 18 January 2021

10.22034/jna.2021.1913858.1237

Alireza Rastkar Ebrahimzadeh; Sima Rastegar; Jaber Jahanbin Sardroodi


6. Adenine molecule interacting with golden nanocluster: A dispersion corrected DFT study

Volume 7, Issue 1, Winter 2020, Pages 43-51

10.22034/jna.2020.675052

Ghazaleh Hashemkhani; Malak Hekmati; Masoud Darvish Ganji


10. Encapsulation of Methane Molecules into C60 Fullerene Nanocage: DFT and DTFB-MD Simulations

Volume 4, Issue 2, Spring 2017, Pages 159-168

10.22034/jna.2017.02.009

Masoud Darvish Ganji; Fahimeh Bonyasi; Sepideh Tanreh; Mahyar Rezvani; Malak Hekmati


12. Tailoring the Energy Band Gap of Transition Metal Doped TiO2 Thin Film

Volume 1, Issue 3, Autumn 2014, Pages 129-134

10.22034/jna.2014.03.004

M. Khalid Alamgir; M. Zaka Ansar; M. Shoaib; G. Murtaza; Javaid Ahsan Bhatti; Usman Asghar