Functionalization of the pristine and stone-wales defected BC3 graphenes with pyrene

An integrated SRM-multi-gene genetic programming approach for prediction of factor of safety of 3-D soil nailed slopes

(2014) Akhil Garg et al.   ENGINEERING APPLICATIONS OF ARTIFICIAL INTELLIGENCE

DFT study of ozone dissociation on BC3 graphene with Stone–Wales defects

(2014) Ali Ahmadi Peyghan et al.   JOURNAL OF MOLECULAR MODELING

Measurement of properties of graphene sheets subjected to drilling operation using computer simulation

(2014) V. Vijayaraghavan et al.   MEASUREMENT

An embedded simulation approach for modeling the thermal conductivity of 2D nanoscale material

(2014) A. Garg et al.   SIMULATION MODELLING PRACTICE AND THEORY

NO2 detection by nanosized AlN sheet in the presence of NH3: DFT studies

(2013) Somayeh F. Rastegar et al.   APPLIED SURFACE SCIENCE

A multi-gene genetic programming model for estimating stress-dependent soil water retention curves

(2013) Akhil Garg et al.   COMPUTATIONAL GEOSCIENCES

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

Sensing behavior of Al and Si doped BC3 graphenes to formaldehyde

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

Functionalization of BN nanosheet with N2H4 may be feasible in the presence of Stone–Wales defect

(2013) Javad Beheshtian et al.   STRUCTURAL CHEMISTRY

A theoretical study on surface modification of a nanosized BC3 tube using C2H4 and its derivatives

(2013) Morteza Moradi et al.   STRUCTURAL CHEMISTRY

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

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

A DFT study on the functionalization of a BN nanosheet with PCX, (PC=phenyl carbamate, X=OCH3, CH3, NH2, NO2 and CN)

(2012) Javad Beheshtian 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

Carbon nanotube functionalization with carboxylic derivatives: a DFT study

(2012) Javad Beheshtian 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

Structures and field emission properties of heat-treated C60 fullerene nanowhiskers

(2011) Koji Asaka et al.   CARBON

DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes

(2011) Elżbieta Chełmecka et al.   JOURNAL OF MOLECULAR MODELING

Graphene-based pressure nano-sensors

(2011) Viacheslav Sorkin et al.   JOURNAL OF MOLECULAR MODELING

Enhanced Hydrogen Storage on Li Functionalized BC3 Nanotube

(2011) Jian Zhou et al.   Journal of Physical Chemistry C

Electronic structures of BC3 nanoribbons

(2009) Yi Ding et al.   APPLIED PHYSICS LETTERS

Water-Soluble Graphene Covalently Functionalized by Biocompatible Poly-l-lysine

(2009) Changsheng Shan et al.   LANGMUIR

Barrier-free substitutional doping of graphene sheets with boron atoms:Ab initiocalculations

(2009) Renato B. Pontes et al.   PHYSICAL REVIEW B

Hydrocarbon lithography on graphene membranes

(2008) Jannik C. Meyer et al.   APPLIED PHYSICS LETTERS

Stone−Wales Defects in Single-Walled Boron Nitride Nanotubes:  Formation Energies, Electronic Structures, and Reactivity

(2008) Yafei Li et al.   Journal of Physical Chemistry C

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY