Main Subjects = Computational Chemistry
Bonding of Phosphoramides onto B-C59 Nanostructure as Drug Delivery Systems

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

Zahra --- Shariatinia

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


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, March 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


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

Volume 6, Issue 1, March 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


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

Volume 6, Issue 1, March 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


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

Volume 5, Issue 4, December 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


N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels

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

Nazanin Mohebi; Mohammad Zaman Kassaee

N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels


Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study

Volume 5, Issue 3, September 2017, Pages 425-437

Mohammad Izadyar; Mohammad Khavani

Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study


Molecular Dynamics Simulation and Free Energy Studies on the Interaction of Salicylic Acid with Human Serum Albumin (HSA)

Volume 5, Issue 3, September 2017, Pages 483-496

Leila Karami; Elham Tazikeh-Lemeski; Ali Akbar Saboury

Molecular Dynamics Simulation and Free Energy Studies on the Interaction of Salicylic Acid with Human Serum Albumin (HSA)


Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study

Volume 5, Issue 1, March 2017, Pages 135-152

Mehdi Ghambarian; Mohammad Ghashghaee; Zahra Azizi

Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study


Computational Study on Reduction Potential of [CoP4N2(OH2)2]2+ as a Super-Efficient Catalyst in Electrochemical Hydrogen Evolution

Volume 4, Issue 4, December 2016, Pages 531-538

seyed Morteza Mousavi-khoshdel; Masoumeh Molaei; Mina Ghiasi

Computational Study on Reduction Potential of [CoP4N2(OH2)2]2+ as a Super-Efficient Catalyst in Electrochemical Hydrogen Evolution


A Computational Study on the Stability of Dapdiamide D Conformers

Volume 4, Issue 4, December 2016, Pages 567-581

Roghayeh Roghayeh Majdan‒Cegincara; Rahim Ghadari; Rahim Hosseinzadeh-Khanmiri

A Computational Study on the Stability of Dapdiamide D Conformers


Understanding Hydrogen Adsorption in MIL-47-M (M = V and Fe) through Density Functional Theory

Volume 4, Issue 4, December 2016, Pages 607-617

Zohreh Ahadi; Yavar Taghipour Azar; Muhammad Shadman

Understanding Hydrogen Adsorption in MIL-47-M (M = V and Fe) through Density Functional Theory


Prediction of Fe-Co-Mn/MgO Catalytic Activity in Fischer-Tropsch Synthesis Using Nu-support Vector Regression

Volume 4, Issue 3, September 2016, Pages 391-405

Ali Akbar Mirzaei; Somayeh Golestan; Seyed-Masoud Barakati

Prediction of Fe-Co-Mn/MgO Catalytic Activity in Fischer-Tropsch Synthesis Using Nu-support Vector Regression