The MP2 and CCSD calculations of the geometries and binding energies of the Li+·(N 2) n
(n= 1–4) complexes are obtained. The potential energy surface showed that these …

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 …

It is highly desirable to be able to make predictions of properties in metallic materials based
upon the composition of the material and the microstructure. Unfortunately, the complexity of …

In this work we considered the adlayer self-assembly of three model molecules di-, tri-and
tetratopic with different sizes and potential energy parameters on square and hexagonal …

Monte Carlo (MC) method [1-10] refers to all calculations that involve the use of random
numbers for sampling processes of approximate solutions to quantitative problems. It can be …