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

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

© 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 37(2016), 27 vom: 15. Okt., Seite 2409-22
1. Verfasser: Davie, Stuart J (VerfasserIn)
Weitere Verfasser: Di Pasquale, Nicodemo, Popelier, Paul L A
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2016
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't force field design interacting quantum atoms kriging liquid water machine learning quantum chemical topology quantum theory of atoms in molecules
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