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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 multicomponent hybrid density functional theory with polarizable continuum model for the analysis of

Yusuke Kanematsu1, Masanori Tachikawa1

  • 1Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan.

The Journal of Chemical Physics
|May 3, 2014
PubMed

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