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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 comparative Kirkwood-Buff study of aqueous methanol solutions modeled by the CHARMM additive and Drude polarizable

Bin Lin1, Xibing He, Alexander D MacKerell

  • 1Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland , 20 Penn Street HSFII, Baltimore, Maryland 21201, United States.

The Journal of Physical Chemistry. B
|August 17, 2013
PubMed

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