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Toward computational design of chemical reactions with reaction phase diagram
Toward computational design of chemical reactions with reaction phase diagram
2021
Chenxi Guo
Xiaoyan Fu
Jun Long
Huan Li
Gangqiang Qin
Ang Cao
Huijuan Jing
Jianping Xiao
Keywords:
Materials science
Thermodynamics
Density functional theory
Phase diagram
computational design
Chemical reaction
Heterogeneous catalysis
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