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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Bibliographic Details
Main Author: Thompson, Lee Michael
Other Authors: Bearpark, Michael John : van Thor, Jasper
Published: Imperial College London 2013
Subjects:
540
Online Access:http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.634071