Main Subjects = Computational Chemistry
Number of Articles: 67
1. Novel N-heterocyclic Stannylenes (NHSns) Using DFT

Volume 7, Issue 3, Summer 2019, Pages 511-521

Amir Hosein Zamanzadeh; Nazanin Mohebi; Mohammad Zaman Kassaee; Peter Cummings; Kun Dong

Novel N-heterocyclic Stannylenes (NHSns) Using DFT


2. Tautomerism, Intramolecular H-bonding, Acidity and Complexation of 2,4-Dioxo-4-Phenylbutanoic Acid

Volume 7, Issue 2, Spring 2019, Pages 375-394

Ebrahim Khalilinia; Ali Ebrahimi

Tautomerism, Intramolecular H-bonding, Acidity and Complexation of 2,4-Dioxo-4-Phenylbutanoic Acid


3. Molecular Interactions of MeOH and EtOH with Black Phosphorus Monolayer: A Periodic Density Functional Study

Volume 7, Issue 2, Spring 2019, Pages 435-447

Mehdi Ghambarian; Mohammad Ghashghaee; Zahra Azizi; Mahboobeh Balar

Molecular Interactions of MeOH and EtOH with Black Phosphorus Monolayer: A Periodic Density Functional Study


4. Influence of Surface Heterogeneities on Complexation of Ethylene with Active Sites of NiMCM-41 Nanocatalyst: A Density Functional Theory Study

Volume 7, Issue 2, Spring 2019, Pages 235-243

Mehdi Ghambarian; Mohammad Ghashghaee; Zahra Azizi; Mahboobeh Balar

Influence of Surface Heterogeneities on Complexation of Ethylene with Active Sites of NiMCM-41 Nanocatalyst: A Density Functional Theory Study


5. Molecular Dynamics Simulation of Crocin and Dimethylcrocetin Interactions with DNA

Volume 6, Issue 4, Autumn 2018, Pages 825-838

Ebrahim Azarhazin; Mohammad Izadyar; Mohammed Reza Housaindokht

Molecular Dynamics Simulation of Crocin and Dimethylcrocetin Interactions with DNA


7. Theoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers

Volume 6, Issue 3, Summer 2018, Pages 463-478

Abbass Dadras; Mohammad Reza Nateghi; Frough Kalantari-Fotooh

Theoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers


9. Investigating the Effect of Doping Graphene with Silicon in the Adsorption of Alanine by Density Functional Theory

Volume 6, Issue 3, Summer 2018, Pages 639-655

roya Ahmadi; Mohammad Reza Jalali Sarvestani

Investigating the Effect of Doping Graphene with Silicon in the Adsorption of Alanine by Density Functional Theory


10. Experimental and Theoretical Studies on a Derivative of Tetrahydro-1H-Benzodiazepine

Volume 6, Issue 3, Summer 2018, Pages 505-519

Saeideh Yahyaei; Esmaeil Vessally; Mohammad Mahmoodi Hashemi

Experimental and Theoretical Studies on a Derivative of Tetrahydro-1H-Benzodiazepine


11. Structural and Electronic Properties of Novel π-Conjugated Aniline-based Oligomers: A Computational Study

Volume 6, Issue 3, Summer 2018, Pages 583-598

Forough Kalantari Fotooh; Mohammad Reza Nateghi; Mohsen Mohammadi

Structural and Electronic Properties of Novel π-Conjugated Aniline-based Oligomers: A Computational Study


12. Comparative Computational Studies of 1,4-Diformyl-piperazine and 1,4-Dithionyl-Piperazine

Volume 6, Issue 2, Spring 2018, Pages 263-285

Fatima Yahia Cherif; Okkacha Bensaid; Asmaa Mostefai; Ali Rahmouni

Comparative Computational Studies of 1,4-Diformyl-piperazine and 1,4-Dithionyl-Piperazine


14. Quantitative Structure Activity Relationship Analysis of Coumarins as Free Radical Scavengers by Genetic Function Algorithm

Volume 6, Issue 1, Winter 2018, Pages 209-223

Ikechukwu Ogadimma Alisi; Adamu Uzairu; Stephen Eyije Abechi; Sulaiman Ola Idris

Quantitative Structure Activity Relationship Analysis of Coumarins as Free Radical Scavengers by Genetic Function Algorithm


16. DFT Study of N-hydroxyurea Adsorption Behavior onto Pristine and Iron-doped Single-walled Carbon Nanotube

Volume 6, Issue 1, Winter 2018, Pages 115-132

Maryam Hesabi; Reza Behjatmanesh-Ardakani*

DFT Study of N-hydroxyurea Adsorption Behavior onto Pristine and Iron-doped Single-walled Carbon Nanotube


17. Interactions of Deferasirox as a Chelating Agent with Al and Ga Cations: A Theoretical Study on the [M(DFX)2]3- Nanostructures

Volume 6, Issue 1, Winter 2018, Pages 67-82

Samie Salehi; Mohammad Izadyar; Amir Shokooh Saljooghi

Interactions of Deferasirox as a Chelating Agent with Al and Ga Cations: A Theoretical Study on the [M(DFX)2]3- Nanostructures


18. Bonding of Phosphoramides onto B-C59 Nanostructure as Drug Delivery Systems

Volume 6, Issue 1, Winter 2018, Pages 15-29

Zahra --- Shariatinia

Bonding of Phosphoramides onto B-C59 Nanostructure as Drug Delivery Systems


20. A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives

Volume 5, Issue 4, Autumn 2017, Pages 737-754

Ludovid Ngouo Nogheu; Julius Numbonui Ghogomu; Nyiang Kennet Nkungli; Désiré Bikélé Mama; Elie Younang

A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives


24. N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels

Volume 5, Issue 4, Autumn 2017, Pages 819-830

Nazanin Mohebi; Mohammad Zaman Kassaee

N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels