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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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A theoretical investigation of the interactions between hydroxyl-functionalized ionic liquid and

Shuang Zhao1, XinZhe Tian1, YunLai Ren1

  • 1School of Chemical Engineering, Henan University of Science and Technology, Luoyang, Henan, 471000, People's Republic of China.

Journal of Molecular Modeling
|August 3, 2016
PubMed

Keywords:
CosolventDensity functional theoryHydroxyl-functionalizedIonic liquid

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