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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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Effect of surface hydroxyls on DME and methanol adsorption over γ-Al(2)O(3) (hkl) surfaces and solvent effects: a

Zhi-Jun Zuo1, Pei-De Han, Jian-Shui Hu

  • 1Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan, China.

Journal of Molecular Modeling
|July 6, 2012
PubMed

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