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Approach to Calculate the Free Energy Changes of Surface Reactions Using a Free Energy Decomposition upon Ab Initio Brute-force Molecular Dynamics Trajectories
Xu, Jiayan, Huang, Hao, Hu, PeijunYear:
2020
Journal:
Physical Chemistry Chemical Physics
DOI:
10.1039/D0CP03852K
File:
PDF, 2.75 MB
2020