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

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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]

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