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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 local second-order Møller-Plesset method with localized orbitals: a parallelized efficient electron correlation

Yoshihide Nakao1, Kimihiko Hirao

  • 1Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan. nakao@qmst.mbox.media.kyoto-u.ac.jp

The Journal of Chemical Physics
|July 23, 2004
PubMed

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