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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 Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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A tiny charge-scaling in the OPLS-AA + L-OPLS force field delivers the realistic dynamics and structure of liquid

Xuan Zhang1, Yongtao Wang1, Jia Yao1

  • 1Department of Chemistry, Zhejiang University, Hangzhou, People's Republic of China.

Journal of Computational Chemistry
|December 28, 2021
PubMed

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