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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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Order-disorder phase transition and dissociation of hydrogen sulfide under high pressure: ab initio molecular

Liancheng Wang1, Fubo Tian, Wanxiang Feng

  • 1State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, People's Republic of China.

The Journal of Chemical Physics
|May 6, 2010
PubMed

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