A DFT study on graphyne fluorination

Effect of electrostatic interaction on the methylene blue and methyl orange adsorption by the pristine and functionalized carbon nanotubes

(2016) D. Robati et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Electronic properties of C-doped boron nitride nanotubes studied by first-principles calculations

(2014) Tong Zhao et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Density functional study on the functionalization of BN nanotubes with nitramide

(2014) Jamal Kakemam et al.   Russian Journal of Physical Chemistry A

A large gap opening of graphene induced by the adsorption of CO on the Al-doped site

(2013) Ali Ahmadi Peyghan et al.   JOURNAL OF MOLECULAR MODELING

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

Geometric and electronic structures of B12C6N6 fullerene

(2013) Fei Li et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Adsorption mechanism of single OCN− and SCN− upon single-walled BP nanotubes

(2013) Yasser Kanani et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Sensing behavior of Al and Si doped BC3 graphenes to formaldehyde

(2013) Javad Beheshtian et al.   SENSORS AND ACTUATORS B-CHEMICAL

Al-doped graphene-like BN nanosheet as a sensor for para-nitrophenol: DFT study

(2013) Ali Ahmadi Peyghan et al.   SUPERLATTICES AND MICROSTRUCTURES

DFT study on the functionalization of a BN nanotube with sulfamide

(2012) Javad Beheshtian et al.   APPLIED SURFACE SCIENCE

A first-principles study of the adsorption behavior of CO on Al- and Ga-doped single-walled BN nanotubes

(2012) Ali Ahmadi Peyghan et al.   APPLIED SURFACE SCIENCE

Response of Si- and Al-doped graphenes toward HCN: A computational study

(2012) Somayeh F. Rastegar et al.   APPLIED SURFACE SCIENCE

Hydrogen dissociation on diene-functionalized carbon nanotubes

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

Nitrate adsorption by carbon nanotubes in the vacuum and aqueous phase

(2012) Javad Beheshtian et al.   MONATSHEFTE FUR CHEMIE

Covalent functionalization of AlN nanotubes with acetylene

(2012) Mohammad T. Baei et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

B-doping makes the carbon nanocones sensitive towards NO molecules

(2012) Mohammad T. Baei et al.   PHYSICS LETTERS A

Detection of phosgene by Sc-doped BN nanotubes: A DFT study

(2012) Javad Beheshtian et al.   SENSORS AND ACTUATORS B-CHEMICAL

Ab initio study of NH3 and H2O adsorption on pristine and Na-doped MgO nanotubes

(2012) Javad Beheshtian et al.   STRUCTURAL CHEMISTRY

Theoretical investigation of C60 fullerene functionalization with tetrazine

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

Fluorographene: A Wide Bandgap Semiconductor with Ultraviolet Luminescence

(2011) Ki-Joon Jeon et al.   ACS Nano

Field-Emission Mechanism of Island-Shaped Graphene–BN Nanocomposite

(2011) Shengli Zhang et al.   Journal of Physical Chemistry C

High Capacity Hydrogen Storage in Ca Decorated Graphyne: A First-Principles Study

(2011) Chong Li et al.   Journal of Physical Chemistry C

Interaction of NH3 with aluminum nitride nanotube: Electrostatic vs. covalent

(2011) Ali Ahmadi et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination

(2010) Sílvia Osuna et al.   Journal of Physical Chemistry C

First-principles investigation of graphene fluoride and graphane

(2010) O. Leenaerts et al.   PHYSICAL REVIEW B

Nucleation of carbon nanotubes and their bundles at the surface of catalyst melt

(2010) N. I. Alekseev et al.   Russian Journal of Physical Chemistry A

Electronic properties of disordered bilayer graphene

(2010) Tao Ouyang et al.   SOLID STATE COMMUNICATIONS