Structure and energy relationships in ice and crystalline hydrates
Computer simulations of the various phases of ice have been carried out using potential methods and density functional theory. Plane wave DFT and subsequent Wannier transformations of the Kohn-Sham orbitals were used to obtain highly localised orbitals, which were treated as molecular orbitals in th...
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University College London (University of London)
2007
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.498915 |