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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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Surface affinity of the hydronium ion: the effective fragment potential and umbrella sampling

Kurt R Brorsen1, Spencer R Pruitt, Mark S Gordon

  • 1Ames Laboratory, US-DOE and Department of Chemistry, Iowa State University , Ames, Iowa 50011, United States.

The Journal of Physical Chemistry. B
|November 25, 2014
PubMed

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