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Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning (2009)
Journal Article

To model liquid water correctly and to reproduce its structural, dynamic and thermodynamic properties warrants models that account accurately for electronic polarisation. We have previously demonstrated that polarisation can be represented by fluctua... Read More about Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning.