1. Reaction between Thiouracil derivatives and Chloroasetic acid in gas and soluble phases:A theoretical study

Volume 6, Issue 3, Summer 2019, Pages 178-189

10.22034/ijnc.2019.108651.1052

Aram Ghaempanah; Mahdi Babaie; Nader Mosavari

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2. Investigation of Nickle nanoclusters properties by density functional theory

Volume 5, Issue 4, Autumn 2018, Pages 600-609

10.22034/ijnc.2018.34120

Aram Ghaempanah; Darioush Sharafie

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• PDF 1.31 MB

3. Optimization of Enaminone structures and investigation of substituent effects on molecular stability using HF and DFT soft computational methods

Volume 5, Issue 2, Spring 2018, Pages 476-486

Majid Saghi; Ali Arastehnodeh

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4. Theoretical study of chemical properties of Fulleromethyldopa and derivatives

Volume 5, Issue 1, Winter 2018, Pages 442-448

Mandana Pirahan Foroush; Laleh Alah Karam

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• PDF 279.17 K

5. A Comparative Study of the Carbonyl Positioning Mechanism in the Mn (CO) 5 CH2F and Mn (CO) 5CHF2 Complex through Quantum Chemistry

Volume 4, Issue 4, Autumn 2017, Pages 423-431

Zahra Pakdel

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• PDF 1.51 MB

6. Density Functional Theory Study of the Behavior of Carbon Nano cone, BP Nano cone and CSi Nano cone as Nano Carriers for 5-Fluorouracil Anticancer Drug in Water

Volume 4, Issue 3, Summer 2017, Pages 111-116

Tahereh sadat Nasiri Moghaddam; Farrokh Roya Nikmaram; Roya Ahmadi

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7. Comparison of Stability Cu(C7H3NO4)2 and Valance / Charge Ratio of Oxygen and Carbon atoms in the Complex by Changing the Vinyl, Acetylene, isopropil

Volume 4, Issue 2, Spring 2017, Pages 60-66

David Collins

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• PDF 1.02 MB

8. The effect of Glutamine on conductivity and energetic properties in Graphene: A DFT studies

Volume 1, Issue 4, Autumn 2014, Pages 166-171

Roya Ahmadi; Elaheh Sadat Mirkamali

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• PDF 894.32 K

9. Methyl acetylene detection by BN nanotube: DFT studies

Volume 1, Issue 3, Summer 2014, Pages 97-107

Maziar Noei; Fatemeh Meshkinnejad; Ali Moalla

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10. Hydroquinone detection by BN nanotube: DFT studies

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

Maziar Noei; Fereshteh Zolfaghari; Ali Akbar Salari

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• PDF 1.25 MB

11. Pyrrole detection by BeO nanotube: DFT studies

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

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

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12. Ethyl acetylene adsorption on the surface of a BN nanotube: A Computational study

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

Maziar Noei; Ali Moalla; Fatemeh Meshkinnezhad

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• PDF 1.15 MB

13. ADSORPTION OF PYRIDINE BY USING BeO NANOTUBE: A DFT STUDY

Volume 1, Issue 2, Spring 2014, Pages 77-84

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

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• PDF 1.29 MB

14. Pyrrole adsorption on the surface of a BN nanotube: A Computational study

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

Maziar Noei; Asal Haji Jafargholi; Ali Akbar Salari

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• PDF 1.11 MB

15. Theoretical insight of substituent effect in para substituted Fe(CO)4–pyridine complexes

Volume 1, Issue 2, Spring 2014, Pages 85-96

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

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• PDF 1.13 MB

16. Aniline adsorption on the surface of a BN nanotube: A Computational study

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

Maziar Noei; Shima Ebadola; Ali Akbar Salari

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• PDF 1.05 MB

17. First Princiles Study of the Electron Transport Properties of Buthane-dithiol Nano-Molecular Wire

Volume 1, Issue 1, Winter 2014, Pages 10-21

Roya Ahmadi; Masoud Darvish Ganji

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18. Adsorption of ethanol by using BN nanotube: a DFT study

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

Maziar Noei; Mojgan Ghaemizadeh

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• PDF 1.45 MB