Physical chemistry
Effects of structure and number of Heteroatom on the π-π stacking interactions of benzene with N-substituted coronenes: A theoretical study

Pouya Karimi; Mahmoud Sanchooli

Volume 2, Issue 3, pp. 162-231, Serial No. 4 , July 2014, , Pages 173-179

Abstract
  Stability of the π-π stacking interactions in the Ben||N-substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben is benzene and || denotes π-π stacking interaction, and N-substituted-coronene is coronene molecule which substituted with different ...  Read More

Effects of structure and number of Heteroatom on the π-π stacking interactions of benzene with N-substituted coronenes: A theoretical study


Nanochemistry
The computational study of adsorption of carbon monoxide on pristine and Ge-doped (6,0) zigzag models of BNNTs

Mahdi Rezaei Sameti; Nina Alisafarzadeh

Volume 2, Issue 3, pp. 162-231, Serial No. 4 , July 2014, , Pages 209-221

Abstract
  The aim of this research is studying the effects of Ge-doped on CO adsorption on the outer and inner surfaces of (6, 0) zigzag model of boron nitride nanotube (BNNTs) by using DFT theory. For this purpose, eight models of CO adsorption on the surfaces of BNNTs are considered. At first step, all structures ...  Read More

The computational study of adsorption of carbon monoxide on pristine and Ge-doped (6,0) zigzag models of BNNTs


Analytical chemistry
The effect of sulfuric acid on pore initiation in anodic alumina formed in oxalic acid

Behnam Hafezi

Volume 2, Issue 3, pp. 162-231, Serial No. 4 , July 2014, , Pages 222-231

Abstract
  In this work, a tracer study on pore initiation in anodic alumina in oxalic acid was performed. Effects of some experimental parameters such as applied electrical potential, electrolyte composition and heat pretreatment were evaluated. Electrochemical and morphological experiments were performed using ...  Read More

The effect of sulfuric acid on pore initiation in anodic alumina formed in oxalic acid


Physical chemistry
pKa predictions of some aniline derivatives by ab initio calculations

Reza Behjatmanesh; Negin Safaeian

Volume 2, Issue 2, pp. 82-163, Serial No. 3 , April 2014, , Pages 147-156

Abstract
  : In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are ...  Read More

pKa predictions of some aniline derivatives by ab initio calculations