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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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Including lateral interactions into microkinetic models of catalytic reactions

A Hellman1, K Honkala

  • 1Haldor Topsøe A/S, Nymøllevej 55, DK-2800 Lyngby, Denmark. ahell@fy.chalmers.se

The Journal of Chemical Physics
|November 27, 2007
PubMed

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