The use of ligand field molecular mechanics and related tools in the design of novel spin crossover complexes
The aim of the work presented in this thesis is to explore computational approaches to the modelling and discovery of spin crossover (SCO) transition metal complexes. Both ‘ab initio’ methods, based mainly on density functional theory, and empirical force fields based on ligand field molecular mecha...
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University of Warwick
2015
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.667658 |