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Group of Prof. Michael Bühl
We use methods of computational quantum chemistry to calculate EPR and, in particular, NMR parameters from first principles. We focus on modelling the effects of dynamics (i.e. thermal motion) and the environment in condensed phases, calling special attention to systems containing transition metals.


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University of St Andrews/ Schools of Biology/ Physics/ Chemistry/ Centre for Biomolecular Science
Last modified 21 Oct 10 /mb