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Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

Cheng, Tao; Xiao, Hai; Goddard, William A, III.  Proceedings of the National Academy of Sciences of the United States of America Vol. 114, Iss. 8,  (Feb 21, 2017): 1795.

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