Adsorption of Formic Acid and Formate Anion on ZnO Nanocage: A DFT Study

Effects of Al Doping and Double-Antisite Defect on the Adsorption of HCN on a BC2N Nanotube: Density Functional Theory Studies

(2013) Ali Ahmadi Peyghan et al.   Journal of Physical Chemistry C

Adsorption and dissociation of Cl2 molecule on ZnO nanocluster

(2012) Javad Beheshtian et al.   APPLIED SURFACE SCIENCE

Selective function of Al12N12 nano-cage towards NO and CO molecules

(2012) Javad Beheshtian et al.   COMPUTATIONAL MATERIALS SCIENCE

First Principles Calculations of Electric Field Effect on the (6,0) Zigzag Single-Walled Silicon Carbide Nanotube for use in Nano-Electronic Circuits

(2012) Ali Ahmadi Peyghan et al.   JOURNAL OF CLUSTER SCIENCE

First principles study of periodic size dependent band gap variation of Cu doped ZnO single-wall nanotube

(2012) Dong Mei Song et al.   JOURNAL OF MOLECULAR MODELING

Electronic sensor for sulfide dioxide based on AlN nanotubes: a computational study

(2012) Javad Beheshtian et al.   JOURNAL OF MOLECULAR MODELING

Cation-π interaction of alkali metal ions with C24 fullerene: a DFT study

(2012) Morteza Moradi et al.   JOURNAL OF MOLECULAR MODELING

The electronic structures and magnetic properties of N-doped ZnO with and without Zn vacancy

(2012) Y.F. Chen et al.   Computational and Theoretical Chemistry

Investigating the adsorption of H2O on ZnO nanoclusters by first principle calculations

(2011) Abdullah Al-Sunaidi et al.   CHEMICAL PHYSICS LETTERS

Cycloaddition of ethene on a series of single-walled carbon nanotubes

(2011) Daniel B. Lawson et al.   Computational and Theoretical Chemistry

Theoretical investigation of ZnO and its doping clusters

(2010) Chunlei Wang et al.   JOURNAL OF MOLECULAR MODELING

Investigating the effect of metal oxide additives on the properties of Cu/ZnO/Al2O3 catalysts in methanol synthesis from syngas using factorial experimental design

(2009) Fatemeh Meshkini et al.   FUEL