Polarization for molecular simulation from a multilayer perceptron trained by ab initio electron densities of clusters
It is widely accepted that correctly accounting for polarization within simulations involving water is critical if the structural, dynamic and thermodynamic properties of such systems are to be accurately reproduced. We propose a novel potential for the water dimer, trimer, tetramer, pentamer, hexam...
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University of Manchester
2009
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.496512 |