The ability to characterize surfaces at the atomic scale, to understand detailed reaction pathways of molecules on surfaces, and to manipulate these reactions towards a desired purpose, are three emerging skills of benefit in the coming age of nanotechnology, enabling the "bottom-up", atom-by-atom fabrication of novel nanoscale materials and devices.

Experimental surface science techniques such as scanning tunnelling microscopy (STM), high-resolution transmission electron and surface x-ray diffraction (TED, SXRD), surface Raman and infrared spectroscopies provide many insights into surface structure and chemistry. However, limits in the spatial and temporal resolution of these techniques often prevent a full atomic-scale interpretation from experiment alone. This offers exciting opportunities for computational theory to bridge the gap between observable time- and length-scales towards a detailed understanding of the underlying chemical mechanisms.

Accordingly, my computational research is oriented towards close collaboration with experimental groups. This creates a synergistic research environment in which experiments can be taken beyond their limits and where theory remains rigorously attached to the "real world". Testimony to the success of these collaborations is provided by a number of publications in high-impact journals including Nature (in 2002, details here), The Journal of the American Chemical Society (in 2003, here), and Physical Review Letters (two in 2004, here and here), reporting results that could not be achieved by either theory or experiment alone.