Density-functional calculations of HCN adsorption on the pristine and Si-doped graphynes

Adsorption and dissociation of Cl2 molecule on ZnO nanocluster

(2012) Javad Beheshtian et al.   APPLIED SURFACE SCIENCE

Open and capped (5,5) armchair SWCNTs: A comparative study of DFT-based reactivity descriptors

(2012) Soumen Saha et al.   CHEMICAL PHYSICS LETTERS

Comprehensive Study on the Dissociative Chemisorption of NH3 on the Sidewalls of Stone–Wales Defective Armchair (5,5) Single-Walled Carbon Nanotubes

(2012) M. A. Turabekova et al.   Journal of Physical Chemistry C

Surface Reactivity for Chlorination on Chlorinated (5,5) Armchair SWCNT: A Computational Approach

(2012) Soumen Saha et al.   Journal of Physical Chemistry C

Energetic, structural, and electronic properties of hydrogenated Al12P12 nanocluster

(2012) Ali Ahmadi Peyghan et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Can aluminum nitride nanotubes detect the toxic NH3 molecules?

(2012) Ali Ahmadi Peyghan et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Geometries and stabilities of transition metals doped perfect and Stone–Wales defective armchair (5,5) boron nitride nanotubes

(2012) Sarawut Tontapha et al.   STRUCTURAL CHEMISTRY

Theoretical investigation of C60 fullerene functionalization with tetrazine

(2012) Javad Beheshtian et al.   Computational and Theoretical Chemistry

The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study

(2011) Javad Beheshtian et al.   JOURNAL OF MOLECULAR MODELING

Theoretical studies on the electronic structures and spectra of single silicon-doped SWCNTs

(2010) Peng Gao et al.   Open Chemistry

Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study

(2009) Jiayu Dai et al.   APPLIED PHYSICS LETTERS

Adsorption of carbon dioxide and methane on graphene with a high titanium coverage

(2009) I. Carrillo et al.   CARBON

A theoretical study of silicon-doped boron nitride nanotubes serving as a potential chemical sensor for hydrogen cyanide

(2009) Ruoxi Wang et al.   NANOTECHNOLOGY

Adsorption of ammonia on graphene

(2009) Hugo E Romero et al.   NANOTECHNOLOGY

Adsorption of pairs of NOx molecules on single-walled carbon nanotubes and formation of NO+NO3 from NO2

(2009) Jiayu Dai et al.   SURFACE SCIENCE

Silicon Carbide Nanotubes As Potential Gas Sensors for CO and HCN Detection

(2008) R. Q. Wu et al.   Journal of Physical Chemistry C

Adsorption ofH2O,NH3, CO,NO2, and NO on graphene: A first-principles study

(2008) O. Leenaerts et al.   PHYSICAL REVIEW B

Molecular Doping of Graphene

(2007) T. O. Wehling et al.   NANO LETTERS