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

Transformation mechanism of a H2 molecule from physisorption to chemisorption in pristine and B-doped C20 fullerenes

(2011) Chuanjin Tian et al.   CHEMICAL PHYSICS LETTERS

Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster

(2011) Javad Beheshtian et al.   COMPUTATIONAL MATERIALS SCIENCE

Toxic CO detection by B12N12 nanocluster

(2011) Javad Beheshtian et al.   MICROELECTRONICS JOURNAL

Computational study of CO and NO adsorption on magnesium oxide nanotubes

(2011) Javad Beheshtian et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

The effect of surface curvature of aluminum nitride nanotubes on the adsorption of NH3

(2011) Ali Ahmadi et al.   STRUCTURAL CHEMISTRY

Adsorption of hydrogen, alkali metal, and halogen atoms on graphene: Adatom charge calculation

(2011) S. Yu. Davydov et al.   TECHNICAL PHYSICS LETTERS

How accurate are electronic structure methods for actinoid chemistry?

(2011) Boris B. Averkiev et al.   THEORETICAL CHEMISTRY ACCOUNTS

First-principles study of Li adsorption in a carbon nanotube-fullerene hybrid system

(2010) Wonsang Koh et al.   CARBON

Synthesis, Characterization, and Photophysical Properties of Three Platinum(II) Complexes Bearing Fluorescent Analogues of the Di-2-pyridylmethane Ligand

(2010) Justin J. Wilson et al.   INORGANIC CHEMISTRY

The studies on the aromaticity of fullerenes and their holmium endohedral compounds

(2010) Bisheng Tan et al.   JOURNAL OF MOLECULAR MODELING

Dimerization of miniature C20 and C28 fullerenes in nanoautoclave

(2010) Olga E. Glukhova   JOURNAL OF MOLECULAR MODELING

First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide

(2010) J. J. Hernández Rosas et al.   JOURNAL OF MOLECULAR MODELING

The effect of ring annelation to benzene on cation-π interactions: DFT study

(2010) T.C. Dinadayalane et al.   JOURNAL OF MOLECULAR STRUCTURE

Chemisorption of NH3 at the open ends of boron nitride nanotubes: a DFT study

(2010) Ali Ahmadi 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

Testing the performance of density functionals for the calculation of energetic properties of complex-forming radical-molecule reactions

(2009) Róbert Kosztyu et al.  

DFT study of molybdena–silica system – A selection of density functionals based on their performance in thermochemistry of molybdenum compounds

(2008) Jarosław Handzlik   CHEMICAL PHYSICS LETTERS

Geometric and electronic structures of new endohedral fullerenes: Eu@C72

(2008) Mei Chi et al.   JOURNAL OF MOLECULAR MODELING

Structures and Energetics of the Cation−π Interactions of Li+, Na+, and K+with Cup-Shaped Molecules: Effect of Ring Addition to Benzene and Cavity Selectivity

(2008) T. C. Dinadayalane et al.   JOURNAL OF PHYSICAL CHEMISTRY A