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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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Mode specific dynamics in bond selective reaction O'(3P) + HOD → O'H + OD/O'D + OH

Rui Zheng1, Yongfa Zhu2, Hongwei Song2

  • 1School of Mathematics and Statistics, North China University of Water Resources and Electric Power, Zhengzhou 450011, China.

The Journal of Chemical Physics
|August 10, 2018
PubMed

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