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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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The role of fluid wall association on adsorption of chain molecules at functionalized surfaces: a density functional

R Tscheliessnig1, W Billes, J Fischer

  • 1Institute for Chemical and Energy Engineering, BOKU University of Natural Resources and Applied Life Sciences, Muthgasse 107, A-1190 Vienna, Austria.

The Journal of Chemical Physics
|May 6, 2006
PubMed

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