Over the past three decades, carbon nanotubes and fullerenes have become remarkable
objects for starting the implementation of new models and technologies in different branches …

The history of electronic structure calculations on the endohedral complexes of fullerenes is
reviewed. First, the long road to the isolation of new allotropes of carbon that commenced …

An open‐cage fullerene incorporating phosphorous ylid and carbonyl group moieties on the
rim of the orifice can be filled with gases (H2, He, Ne) in the solid state, and the cage …

Endohedral fullerenes have evinced much interest from the fundamental and applications
points of view. However, given the nature of the weak interaction between the guest species …

The central collision between a neon atom and a dodecahedrane cage has been
investigated within the framework of ab initio Hartree-Fock molecular dynamics simulations …

Abstract Structure vis-à-vis the stability of mono-and poly-atomic buckminsterfullerene (C 60)
complexes are capable of providing intrigue information about these systems. To obtain an …

Interaction energy, enthalpy and Gibbs free energy for (HF) n@ C 60, n= 1–4 were
calculated using the density functional theoretic method (DFT (MN15)/aug-cc-pVTZ//aug-cc …

Following the discovery of quantum mechanics, properties of atoms and molecules in
confined environments were investigated using model systems and the implications of the …

We solve the time-independent Schrödinger equation for spherically symmetric potentials.
First, we consider simple cases of a particle on a ring and a particle on a sphere to illustrate …

The molar heat capacity of a carbon nanotube encapsulating rare gas atoms He, Ne, Ar and
Kr is predicted using the vibrational frequency values computed by ab initio Hartree-Fock …