Some new applications in first-principles simulation of molecular crystals
Work presented in this thesis details the development of new applications for molecular crystalline systems using first-principles simulation. In particular work has focused on the most important type of intermediate interactions-the hydrogen bond. A new computational procedure to more accurately mi...
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University of Edinburgh
2005
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.661891 |