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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Reverse Monte Carlo modeling of liquid water with the explicit use of the SPC/E interatomic potential

Ildikó Pethes1, László Pusztai1

  • 1Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, Konkoly-Thege M. út 29-33, 1121 Budapest, Hungary.

The Journal of Chemical Physics
|February 17, 2017
PubMed

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