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Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H 2 Desorption from and CH 4 Dissociation on Cu(111)
Zhao, Qing, Zhang, Xing, Martirez, John Mark P., Carter, Emily A.Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.0c00341
Date:
October, 2020
File:
PDF, 2.76 MB
2020