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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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Using the isotropic periodic sum method to calculate long-range interactions of heterogeneous systems

Xiongwu Wu1, Bernard R Brooks

  • 1Laboratory of Computational Biology, NHLBI, NIH, Bethesda, Maryland 20892, USA. wuxw@nhlbi.nih.gov

The Journal of Chemical Physics
|December 3, 2008
PubMed

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