Main Subjects = Computational Chemistry
Number of Articles: 67
26. Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study

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

Mohammad Izadyar; Mohammad Khavani

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


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

Volume 5, Issue 3, Summer 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)


29. Theoretical Study on the Chemical Reactivity in the Armchair Single-walled Carbon Nanotube: Proton and Methyl Group Transfer

Volume 5, Issue 2, Spring 2017, Pages 239-251

Bilal Achouri; Yamina Belmiloud; Meziane Brahimi

Theoretical Study on the Chemical Reactivity in the Armchair Single-walled Carbon Nanotube: Proton and Methyl Group Transfer


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

Volume 5, Issue 1, Winter 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


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

Volume 4, Issue 4, Autumn 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


35. A Computational Study on the Stability of Dapdiamide D Conformers

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

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

A Computational Study on the Stability of Dapdiamide D Conformers


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

Volume 4, Issue 4, Autumn 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


37. DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene

Volume 4, Issue 4, Autumn 2016, Pages 619-626

Ali Shokuhi Rad

DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene


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

Volume 4, Issue 3, Summer 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


39. Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing

Volume 4, Issue 3, Summer 2016, Pages 427-440

Nazanin Noroozi-Shad; Mostafa Gholizadeh; Mohammad Izadyar

Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing


41. Theoretical Investigation of the Effect of (8,0) Single-walled Carbon Nanotubes on Acidity of Aliphatic Alcohols

Volume 4, Issue 2, Spring 2016, Pages 173-181

Forough Kalantari Fotooh; Maryam Baharizadeh

Theoretical Investigation of the Effect of (8,0) Single-walled Carbon Nanotubes on Acidity of Aliphatic Alcohols


42. Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study

Volume 4, Issue 2, Spring 2016, Pages 231-243

Fatemeh Houshmand; Seifollah Jalili; Jeremy Schofield

Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study


43. The Nature of Halogen Bonds in [N∙∙∙X∙∙∙N]+ Complexes: A Theoretical Study

Volume 4, Issue 1, Winter 2016, Pages 1-15

Ali Ebrahimi; Hafez Razmazma; Hojat Samareh Delarami

The Nature of Halogen Bonds in [N∙∙∙X∙∙∙N]+ Complexes: A Theoretical Study


44. Optical Properties of Some Oligothiophene Derivatives: DFT Study

Volume 4, Issue 1, Winter 2016, Pages 35-46

Mohsen Oftadeh; Mahboobeh Moshfegh; Hassan Hadi Abdallah

Optical Properties of Some Oligothiophene Derivatives: DFT Study


46. A Theoretical Study on the Structure-Radical Scavenging Activity of Some Hydroxyphenols

Volume 4, Issue 1, Winter 2016, Pages 73-82

Mohammad Izadyar; Ramesh Kheirabadi

A Theoretical Study on the Structure-Radical Scavenging Activity of Some Hydroxyphenols


50. Size Evolution Study of the Electronic and Magnetic Properties of MgO Nanoclusters

Volume 3, Issue 2, Spring 2015, Pages 89-98

Afshan Mohajeri; Akbar Omidvar

Size Evolution Study of the Electronic and Magnetic Properties of MgO Nanoclusters