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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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Mercedes-Benz water molecules near hydrophobic wall: integral equation theories vs Monte Carlo simulations

T Urbic1, M F Holovko

  • 1Faculty of Chemistry and Chemical Technology, University of Ljubljana, Ljubljana SI-1000, Slovenia. tomaz.urbic@fkkt.uni-lj.si

The Journal of Chemical Physics
|October 14, 2011
PubMed

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