Modelling of functional hybrid organic-inorganic materials : from structure to properties
Computational modelling of porous hybrid organic-inorganic materials is a challenging task. The dual nature and flexibility of frameworks require the delicate description of systems. In addition, the absence of reliable force-fields and the size of systems makes the density functional theory (DFT) t...
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University College London (University of London)
2012
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.625898 |