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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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Multiscale simulation of pollution gases adsorption in porous organic cage CC3

Wenliang Li1, Jingping Zhang

  • 1Faculty of Chemistry, Northeast Normal University, Changchun, 130024, China.

Journal of Computational Chemistry
|November 14, 2013
PubMed

Keywords:
gas adsorptiongrand canonical Monte Carloorganic cagesvdW3

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