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Dr. Tiff Walsh

Dr. Tiff Walsh is a lecturer in theoretical/computational chemistry is a joint appointment with the Centre for Scientific Computing. Her work on metal nanoclusters involves

  • application of basin-hopping ('Monte Carlo minimisation') in the exploration of the potential energy landscape of metal clusters, using model potentials (such as embedded atom potentials)
  • application of electronic structure theory (principally DFT) to optimise structures of low-energy minima on the potential energy landscape
  • location and optimisation of transition states relating to relaxation mechanisms of metal clusters, using electronic structure theory
  • prediction of likely structural isomers using a master equation approach
  • calculation of adsorption energies, reaction barriers and reaction products for small molecule -- metal nanocluster systems
  • prediction of low energy structures for heterogenous nanoclusters, such as metal carbides and metal oxides, using electronic structure theory