Attention is focused on the rotational motions of a light D 2 molecule rotating freely over the
MgO (0 0 1) surface. Perturbation theory (PT) calculations are also utilized to investigate the …

Monte Carlo simulations show that, at one monolayer coverage, H2 molecules adsorbed on
a NaCl (001) surface occupy all Na+ sites and form a commensurate c (2× 2) structure. If the …

In response to recent helium atom scattering (HAS) and neutron scattering results, Monte
Carlo simulations and perturbation theory calculations have been performed for D2 on MgO …

The binding energy and structures of the Be cations with H2 molecules are studied
theoretically at the MP2/aug-cc-pVTZ method level. The structures of the Be+· H 2 1-3 …

The binding energies and structures of the Be cations with H 2 molecules are studied
theoretically at the level of the MP2 method. In this study the aug-cc-pVTZ basis set is used …

Monte Carlo (MC) simulations of D2 molecules on the MgO (001) surface are reported and
show that a series of interesting structures form with increasing coverage, viz. p (2× 2)→ p …

Monte Carlo (MC) simulations of helicoptering (J= 1; mj=±1) H 2 molecules on the MgO
(001) surface using rotationally averaged interaction potentials are reported and show that …

Classical Monte Carlo (MC) simulations of D2 molecules physisorbed on LiF (001) surfaces
are reported and show a series of interesting commensurate structure forms, viz., p (2× 2)→ …

The binding energy and structures of the Be cations with H2 molecules are studied
theoretically at the MP2/aug-cc-pVTZ method level. The structures of the Be þ Á H2 ð Þ1À3 …

Dispersion-corrected density functional (DFT-D3) and Quantum perturbation theories are
used to calculate the potential energy surface (PES), rotational states and energy rotational …