HIGHLIGHTS
- who: Dongxiao Chen from the Laboratory Fudan University Sciences, Shanghai, China have published the article: Machine-learning atomic simulation for heterogeneous catalysis, in the Journal: (JOURNAL) of 29/Oct/2022
- what: This review outlines recent advances in ML potential-based atomic simulations for heterogeneous catalysis.
- how: By using SSW-RS a total 864 qualified reaction pairs are collected from 10000 SSW-RS steps and after DESW pathway search 29 distinct products are identified.
- future: The authors finally discuss the future directions in theoretical catalysis focusing on large-scale atomic simulations.
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