By using density functional theory, we investigated the reactivity and electronic sensitivity of
pristine and structurally manipulated BC2N nanotubes (BC2NNT) to a HCN molecule. It was …

Adsorption of a methanol molecule on a ZnO nanotube was investigated by using density
functional calculations in terms of energetic, geometric, and electronic properties. The …

We studied the adsorption of atomic and molecular hydrogen on an Mg 12 O 12 nanotube
with a different coverage by means of density functional calculations. We found that (1) an H …

Using different density functional theory methods, covalent functionalization of C20 fullerene
with the NO2 molecule in terms of energy, geometry, and electronic properties was …

The signs of the extrema of the molecular electrostatic surface potential (MESP) are an
effective means of probing the surface reactivity behavior of molecules. They determine the …

Quantum chemical calculations of the HOH⋯ CH 4 complex, in which water acts as the
proton donor and methane is the acceptor, were performed at different levels of theory. The …

DFT calculations are utilised to investigate the CO oxidation on the C20, BC19, and NC19
clusters. For CO oxidation over considered clusters, two continuous steps are proposed that …

The interaction of M@ C80 (M= Li, K and Na) with small polar molecules (H2O, CH3OH, HF
and NH3) is described by density functional theory (DFT) calculations. Our theoretical …

A great deal of attention has been paid recently to the fullerene based complex systems for
their possible applications as drug delivery vehicles and sensor applications. In the …

Quantum chemical calculations were performed at different levels of theory (SCF, DFT, MP2,
and CCSD (T)) to determine the geometry and electronic structure of the HOH··· CH 4 …