Summary: Towards an accurate theoretical
description of surface processes
A dissertation submitted in partial fulfillment
of the requirements for the degree of
Doctor of Philosophy
University College London.
Department of Chemistry
May 16, 2011
I, Jiri Klimes confirm that the work presented in this thesis is my own. Where information has
been derived from other sources, I confirm that this has been indicated in the thesis.
Molecular modelling methods are indispensable for both helping to understand experimental
results and to explore new materials. In this thesis we focus on theoretical methods that are
used to study activated processes at surfaces as well as those which can account for van der Waals
dispersion forces. To begin, we examine existing methods and develop a few new ones that are
suitable for identifying transition states in chemical reactions. We discuss in detail how the