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Updated: Jul 16, 2026

10:52
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Descriptor framework integrating adsorption-site identity with local atomic chemical information for hydrogen
Wenzong Song1, Yuxin Hao1, Xin Ye1
1School of Materials Science and Engineering, Harbin Institute of Technology, Shenzhen 518055, China. hukailong@hit.edu.cn.
Abstract:
A coordination-weighted, site-local descriptor framework is reported for interpretable prediction of hydrogen adsorption on bimetallic alloys.
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