Molecular vibrations and chemical reactivity in complex environments
In this thesis the hybrid method ONIOM is applied to computing the reaction pathways and vibrational modes of molecules embedded within complex environments. ONIOM combines different levels of theory in order to treat the most chemically important regions of the molecule at a sufficiently high level...
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Imperial College London
2013
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.634071 |