Main Subjects = Computational Chemistry
Number of Articles: 67
52. Secondary Structure Effects on the Acidity of Histidine and Lysine-Based Peptides Model; A Theoretical Study

Volume 3, Issue 1, Winter 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


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

Volume 3, Issue 1, Winter 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


56. Nature of Lithium Interactions with DNA Nucleobases: Theoretical Study

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

Ali Haidar Pakiari; Maryam Farrokhnia

Nature of Lithium Interactions with DNA Nucleobases: Theoretical Study


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

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

Mohammed Bouachrine; Fatima AGDA; Mostapha TALEB; Tayeb ABRAM

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


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

Volume 2, Issue 1, Spring 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


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

Volume 2, Issue 1, Spring 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


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

Volume 2, Issue 1, Spring 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


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

Volume 2, Issue 1, Spring 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


64. Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers

Volume 1, Issue 2, Autumn 2013, Pages 117-125

Masoud Mirzaei; Seyed Hasan Kazemi; Hossein Eshtiagh-Hosseini; Mohammad Izadyar

Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers


65. Molecular dynamics studies on the denaturation of polyalanine in the presence of guanidinium chloride at low concentration

Volume 1, Issue 2, Autumn 2013, Pages 152-165

Davood Ajloo; Sharbanoo Ghalehagababaie; Najmeh Mahmoodabadi

Molecular dynamics studies on the denaturation of polyalanine in the presence of guanidinium chloride at low concentration


67. The effect of some mono and bivalent metal cations on the individual hydrogen bond energies in A−T and G−C base pairs

Volume 1, Issue 1, Spring 2013, Pages 81-89

Hojat Delarami; Ali Ebrahimi; Mostafa Habibi Khorassani; Somaye Abedini; Najmeh Mostafavi

The effect of some mono and bivalent metal cations on the individual hydrogen bond energies in A−T and G−C base pairs