Keywords = DFT
Number of Articles: 20
1. DFT Study, Physicochemical, Molecular Docking, and ADMET Predictions of some Modified Uridine Derivatives

Articles in Press, Accepted Manuscript, Available Online from 22 November 2020

10.22034/ijnc.2020.131337.1124

Sarkar M. A. Kawsar; Md Z.H. Bulbul; Mohammed A. Hosen; Jannatul Ferdous; Tasneem S. Chowdhury; Md M.H. Misbah


2. TATB Interaction with Carbon Nanocone and Nanocone Sheet: A Comprehensive Computational Study

Volume 7, Issue 1, Winter 2020, Pages 74-86

10.22034/ijnc.2020.37718

Sheila Kumer; Maryam Ebrahimikia; Mohammad Yari


4. Investigation of Nickle Nanoclusters Properties by Density Functional Theory

Volume 5, Issue 4, Autumn 2018, Pages 188-196

10.22034/ijnc.2018.34120

Aram Ghaempanah; Darioush Sharafie


6. Theoretical Study of Chemical Properties of Fulleromethyldopa and Derivatives

Volume 5, Issue 1, Winter 2018, Pages 33-39

10.22034/ijnc.2018.32298

Mandana Pirahan Foroush; Laleh Alah Karam


11. Methyl Acetylene Detection by BN Nanotube: DFT Studies

Volume 1, Issue 3, Summer 2014, Pages 99-107

10.22034/ijnc.2014.10891

Maziar Noei; Ali Moalla


12. Hydroquinone Detection by BN Nanotube: DFT Studies

Volume 1, Issue 3, Summer 2014, Pages 115-125

10.22034/ijnc.2014.10893

Maziar Noei; Fereshteh Zolfaghari; Ali Akbar Salari


13. Pyrrole Detection by BeO Nanotube: DFT Studies

Volume 1, Issue 3, Summer 2014, Pages 134-144

10.22034/ijnc.2014.10912

Ali Akbar Salari; Maryam Ebrahimikia; Nastaran Ahmadaghaei; Behnaz Dehdari; Maziar Noei


14. Adsorption of Pyridine by Using BeO Nanotube: A DFT Study

Volume 1, Issue 2, Spring 2014, Pages 77-86

10.22034/ijnc.2014.9710

Ali Akbar Salari; Maryam Ebrahimikia; Nastaran Ahmadaghaei; Masoumeh Kalhor; Maziar Noei


15. Ethyl Acetylene Adsorption on the Surface of a BN Nanotube: A Computational Study

Volume 1, Issue 2, Spring 2014, Pages 51-59

10.22034/ijnc.2014.9703

Maziar Noei; Ali Moalla; Fatemeh Meshkinnezhad


16. Pyrrole Adsorption on the Surface of a BN Nanotube: A Computational Study

Volume 1, Issue 2, Spring 2014, Pages 68-76

10.22034/ijnc.2014.9707

Maziar Noei; Asal Haji Jafargholi; Ali Akbar Salari


17. Theoretical Insight of Substituent Effect in Para Substituted Fe(CO)4–pyridine Complexes

Volume 1, Issue 2, Spring 2014, Pages 87-98

10.22034/ijnc.2014.9714

Reza Ghiasi; M Daghighi Asl; S Azmayesh; P Makkipour


18. Adsorption of Ethanol by Using BN Nanotube: A DFT Study

Volume 1, Issue 1, Winter 2014, Pages 22-29

10.22034/ijnc.2014.7205

Maziar Noei; Mojgan Ghaemizadeh


19. Aniline Adsorption on the Surface of a BN Nanotube: A Computational Study

Volume 1, Issue 1, Winter 2014, Pages 1-9

10.22034/ijnc.2014.7203

Maziar Noei; Shima Ebadola; Ali Akbar Salari