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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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Stochastic simulation of catalytic surface reactions in the fast diffusion limit

Ethan A Mastny1, Eric L Haseltine, James B Rawlings

  • 1Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Wisconsin 53706-1607, USA. eamastny@wisc.edu

The Journal of Chemical Physics
|November 30, 2006
PubMed

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