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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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Gas-phase thermodynamics as a validation of computational catalysis on surfaces: a case study of Fischer-Tropsch

Igor Ying Zhang1, Xin Xu

  • 1Shanghai Key Laboratory of Molecular, Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai, China.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|March 15, 2012
PubMed

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