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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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A computationally efficacious free-energy functional for studies of inhomogeneous liquid water

Ravishankar Sundararaman1, Kendra Letchworth-Weaver, T A Arias

  • 1Department of Physics, Cornell University, Ithaca, New York 14853, USA. rs596@cornell.edu

The Journal of Chemical Physics
|August 3, 2012
PubMed

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