Main Subjects = Computational Chemistry
Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing

Volume 4, Issue 3, September 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


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

Volume 4, Issue 2, June 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


Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study

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

Fatemeh Houshmand; Seifollah Jalili; Jeremy Schofield

Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study


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

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

Ali Ebrahimi; Hafez Razmazma; Hojat Samareh Delarami

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


Optical Properties of Some Oligothiophene Derivatives: DFT Study

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

Mohsen Oftadeh; Mahboobeh Moshfegh; Hassan Hadi Abdallah

Optical Properties of Some Oligothiophene Derivatives: DFT Study


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

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

Mohammad Izadyar; Ramesh Kheirabadi

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


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

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

Afshan Mohajeri; Akbar Omidvar

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


Secondary Structure Effects on the Acidity of Histidine and Lysine-Based Peptides Model; A Theoretical Study

Volume 3, Issue 1, March 2015, Pages 67-77

Mohammad Izadyar; Mohammad reza Housaindokht; Neda Zavvar; Mohammad Khavani; Adel Reisi-vanani

Secondary Structure Effects on the Acidity of Histidine and Lysine-Based Peptides Model; A Theoretical Study


A Neuro-Fuzzy Algorithm for Modeling of Fischer-Tropsch Synthesis over a Bimetallic Co/Ni/Al2O3 Catalyst

Volume 3, Issue 1, March 2015, Pages 78-88

paria nikparsa; ali akbar mirzaei; vahide keikhah; hossein jistan

A Neuro-Fuzzy Algorithm for Modeling of Fischer-Tropsch Synthesis over a Bimetallic Co/Ni/Al2O3 Catalyst


Nature of Lithium Interactions with DNA Nucleobases: Theoretical Study

Volume 2, Issue 2, December 2014, Pages 229-243

Ali Haidar Pakiari; Maryam Farrokhnia

Nature of Lithium Interactions with DNA Nucleobases: Theoretical Study


Materials Based on Carbazole for Organic Solar Cells Applications. Theoretical Investigations

Volume 2, Issue 2, December 2014, Pages 244-251

Mohammed Bouachrine; Fatima AGDA; Mostapha TALEB; Tayeb ABRAM

Materials Based on Carbazole for Organic Solar Cells Applications. Theoretical Investigations


The DFT chemical investigations of optoelectronic and photovoltaic properties of short-chain conjugated molecules

Volume 2, Issue 1, June 2014, Pages 11-20

Mohammed Bouachrine; Najat Belghiti; Mohammed Nassiri Bennani; Simohamed Bouzzine; Mohamed Hamidi

The DFT chemical investigations of optoelectronic and photovoltaic properties of short-chain conjugated molecules


Crystal Chemistry of Immobilization of tetravalent Ce and Se in ceramic matrix of sodium zirconium phosphates

Volume 2, Issue 1, June 2014, Pages 21-29

Ashish Bohre; Kalpana Avasthi; O.P. Shrivastava

Crystal Chemistry of Immobilization of tetravalent Ce and Se in ceramic matrix of sodium zirconium phosphates


Sulfur Dioxide Internal and External Adsorption on the Single-Walled Carbon Nanotubes: DFT Study

Volume 2, Issue 1, June 2014, Pages 30-40

Mohsen Oftadeh; Marzieh Gholamian; Hassan Hadi Abdallah

Sulfur Dioxide Internal and External Adsorption on the Single-Walled Carbon Nanotubes: DFT Study


Conformational analysis of N- and C-terminally protected tripeptide model glycyl-isoleucine-glycyl: An ab initio and DFT study

Volume 2, Issue 1, June 2014, Pages 68-75

Behzad Chahkandi; Mohammad Chahkandi; Bentolhoda Ashrafi

Conformational analysis of N- and C-terminally protected tripeptide model glycyl-isoleucine-glycyl: An ab initio and DFT study