Capture of carbon dioxide by a nanosized tube of BeO: a DFT study

DFT-based reactivity study of (5,5) armchair boron nitride nanotube (BNNT)

(2013) Soumen Saha et al.   CHEMICAL PHYSICS LETTERS

H2O2 adsorption on the BN and SiC nanotubes: A DFT study

(2013) Alireza Soltani et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

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

Structural, electronic and magnetic properties of linear monoatomic chains adsorption on beryllium oxide nanotube: First-principle study

(2012) Liang-Cai Ma et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Carbon nanotube functionalization with carboxylic derivatives: a DFT study

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

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

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

Nitrate adsorption by carbon nanotubes in the vacuum and aqueous phase

(2012) Javad Beheshtian et al.   MONATSHEFTE FUR CHEMIE

Can aluminum nitride nanotubes detect the toxic NH3 molecules?

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

A first-principles study of H2S adsorption and dissociation on the AlN nanotube

(2012) Javad Beheshtian et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

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

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

Optical properties of BeO nanotubes: Ab initio study

(2012) Ali Fathalian et al.   SOLID STATE COMMUNICATIONS

A periodic DFT study on binding of Pd, Pt and Au on the anatase TiO2 (001) surface and adsorption of CO on the TiO2 surface-supported Pd, Pt and Au

(2011) Raina Wanbayor et al.   APPLIED SURFACE SCIENCE

The effect of electric field on hydrogen storage for B/C/N sheets

(2011) Jing-Hua Guo et al.   STRUCTURAL CHEMISTRY

Density functional study of super cell N-doped (10,0) zigzag single-walled carbon nanotubes as CO sensor

(2011) Masood Hamadanian et al.   STRUCTURAL CHEMISTRY

Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74

(2010) L. Valenzano et al.   Journal of Physical Chemistry C

Exploring the structural and electronic properties of nitrogen-containing exohydrogenated carbon nanotubes: a quantum chemistry study

(2010) M. Leonor Contreras et al.   STRUCTURAL CHEMISTRY

Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

(2010) T. C. Dinadayalane et al.   STRUCTURAL CHEMISTRY

Structural, elastic, electronic, and phonon properties of zinc-blende and wurtzite BeO

(2009) S. Duman et al.   JOURNAL OF APPLIED PHYSICS

Molecular dynamics simulations on hydrogen adsorption in finite single walled carbon nanotube bundles

(2008) M. Todd Knippenberg et al.   JOURNAL OF MOLECULAR MODELING

Electronic structure and magnetism in BeO nanotubes induced by boron, carbon and nitrogen doping, and beryllium and oxygen vacancies inside tube walls

(2008) M.A. Gorbunova et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

cclib: A library for package-independent computational chemistry algorithms

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

Understanding Inflections and Steps in Carbon Dioxide Adsorption Isotherms in Metal-Organic Frameworks

(2007) Krista S. Walton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY