期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 169, 期 1-3, 页码 256-261出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2005.03.059
关键词
ab initio molecular dynamics; redox reactions; Marcus theory
A recently developed ab initio molecular dynamics method for the simulation of electrochemical half reactions is placed in the context of commonly accepted pictures of electrode processes and the related Marcus theory of heterogeneous electron transfer. Viewing our computational approach from this perspective we comment on a number of more technical aspects of the method. (c) 2005 Elsevier B.V. All rights reserved.
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