| Molecular dynamics simulations and modern electronic structure theory have been used to perform theoretical studies on surface chemistry. Specifically, the mechanism of energy transfer between adsorbate modes during diffusion of model rigid, linear triatomics on a Ni(111) surface was studied using molecular dynamics. Electronic structure theory was used to study substituent effects on silicon hydrides to examine the implications for models of surface sites and to perform a detailed study of the prepairing mechanism of H... |
