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SaveFully automated high-throughput computer-based catalytic material screening framework and its application on the new-generation Tianhe supercomputer
Leng, Can; Chen, Xuguang; Liu, Jie; Gong, Chunye; Yang, Bo; Tang, Zhuo; Yang, Wangdong; Huang, Wei-Qing; Zhou, Yi-Ge; Mo, Mengxia; Li, Kenli; Li, Keqin
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