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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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Accurate van der Waals force field for gas adsorption in porous materials

Lei Sun1, Li Yang1,2, Ya-Dong Zhang3

  • 1State Key Laboratory of Molecular Reaction Dynamics, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, China.

Journal of Computational Chemistry
|May 31, 2017
PubMed

Keywords:
Morse potentialforce fieldgas adsorptionquantum mechanical calculationsvan der Waals force

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