Simulation (and perhaps even control) of surface reactions

First Principles simulation (yes, two in the space of a month....) is now being extensively used to simulate simple reaction processes that take place on surfaces. As well as being able to predict what happens, we might envisage trying to design adsorbates or surface structures that produce a particular desired effect. In this talk, I will describe recent and on-going work to try to understand the factors that control the way small molecules adsorb on a surface. I will show how the adsorption process can be influenced - and perhaps even controlled - by the geometric and electronic structure of the surface and the adsorbate.