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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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Simulated scaling method for localized enhanced sampling and simultaneous "alchemical" free energy simulations: a

Hongzhi Li1, Mikolai Fajer, Wei Yang

  • 1School of Computational Science, Florida State University, Tallahassee, Florida 32306, USA.

The Journal of Chemical Physics
|January 19, 2007
PubMed

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