Some of the work presented in this thesis has been published in the following papers:
Chapter 2
S. A. Trygubenko and D. J. Wales, A doubly nudged elastic band method for finding transition states, J. Chem. Phys. 120, 2082-2094 (2004).
J. M. Carr, S. A. Trygubenko and D. J. Wales, Finding pathways between distant local minima, J. Chem. Phys. 122, 234903-234910 (2005).
Chapter 3
S. A. Trygubenko and D. J. Wales, Analysis of cooperativity and localisation for atomic rearrangements, J. Chem. Phys. 121, 6689-6697 (2004).
Chapter 4
S. A. Trygubenko and D. J. Wales, Kinetic analysis of discrete path sampling stationary point databases, Mol. Phys., in press (2006).