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Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed.

Cipcigan, F S*; Sokhan, V P; Crain, J; Martyna, G J* (2016) Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed. J. Comput. Phys., 326. pp. 222-233.

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Abstract

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Item Type: Article
Subjects: Advanced Materials
Mathematics and Scientific Computing > Modelling
Identification number/DOI: 10.1016/j.jcp.2016.08.030
Last Modified: 02 Feb 2018 13:13
URI: http://eprintspublications.npl.co.uk/id/eprint/7317

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