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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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Model catalysts: simulating the complexities of heterogeneous catalysts

Feng Gao1, D Wayne Goodman

  • 1Chemical and Materials Science Division, Pacific Northwest National Laboratory, Richland, Washington 99352, USA. feng.gao@pnnl.gov

Annual Review of Physical Chemistry
|January 17, 2012
PubMed

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