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Updated: Jan 19, 2026

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

Published on: April 12, 2019

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Mechanistic understanding of catalysis by combining mass spectrometry and computation

Gui-Juan Cheng1, Xiu-Mei Zhong2, Yun-Dong Wu3

  • 1Lab of Computational Chemistry and Drug Design, State Key Laboratory of Chemical Oncogenomics, Peking University Shenzhen Graduate School, Shenzhen, 518055, China. wuyd@pkusz.edu.cn zhangxh@pkusz.edu.cn and Warshel Institute for Computational Biology, School of Life and Health Sciences, The Chinese University of Hong Kong (Shenzhen), Shenzhen, 518172, China. chengguijuan@cuhk.edu.cn.

Chemical Communications (Cambridge, England)
|September 28, 2019
PubMed

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