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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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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Development of polarizable models for molecular mechanical calculations. 3. Polarizable water models conforming to

Jun Wang1, Piotr Cieplak, Qin Cai

  • 1Molecular Biology and Biochemistry, University of California-Irvine, Irvine, California 92697, United States.

The Journal of Physical Chemistry. B
|June 21, 2012
PubMed

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