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How van der Waals interactions determine the unique properties of water

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Figshare2016-07-12 更新2026-04-08 收录
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Parameter sets for neural network potentials (NNPs) for bulk water based on BLYP and RPBE density-functionals with and without van der Waals (vdW) corrections. These files represent supplementary material for the manuscript: 'How van der Waals interactions determine the properties of water' by<br>Tobias Morawietz, Andreas Singraber, Christoph Dellago, and Jörg Behler Electronic Mail:<br>tobias.morawietz@theochem.ruhr-uni-bochum.de<br>joerg.behler@theochem.ruhr-uni-bochum.de

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2015-08-04
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