While hydrogen combustion generates a lot of energy and can be done in a variety of ways,
the primary challenge in utilizing hydrogen energy is obtaining an efficient hydrogen storage …

Abstract DFT calculations at B3LYP/6–31 g (d, p) with the D3 version of Grimme's dispersion
are performed to investigate the application of TM-encapsulated Mg 12 O 12 nano-cages …

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 …

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 …

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 …

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 …

The process of H₂ adsorption on ionic surfaces has long been of importance
technologically as well as of interest to “pure” science because they constitute simple ideal …

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 …

Nous avons réalisé la simulation numérique de la croissance homoépitaxiale de couches
d'oxyde de magnésium. Nous avons construit un modèle de la croissance complet et …