This perspective addresses four challenges facing theorists whose aim is to make quantitatively accurate predictions for reactions of molecules on metal surfaces, and suggests ways of meeting these challenges, focusing on dissociative chemisorption reactions of H2, N2, and CH4.

Catalysis is of extreme relevance in the production of everyday materials and plays a central role in many aspects of our life.

Several techniques are explored for going beyond the born-oppenheimer static surface model for molecule-surface reactions.

Methods for accurately computing the interaction of molecules with metal surfaces are critical to understanding and thereby improving heterogeneous catalysis.

Theorists have recently made substantial progress in simulating reactive molecule-metal surface scattering but still face major challenges. The grand challenge is to develop an approach that enables accurate predictive calculations of reactions involving electronically excited states with potential…

A full overview of THEOR PhD theses.

PhD Defence

Lecture

Lecture