Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer

Stuart J. Davie, Nicodemo Di Pasquale, Paul L. A. Popelier. Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer. Journal of Computational Chemistry, 37(27):2409-2422, 2016. [doi]

Authors

Stuart J. Davie

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Nicodemo Di Pasquale

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Paul L. A. Popelier

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