Ab initio molecular dynamics simulation of redox reactions in solution

被引：34
作者：
Blumberger, J
Tateyama, Y
Sprik, M [1 ]
机构：
[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
[2] Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan
来源：
COMPUTER PHYSICS COMMUNICATIONS | 2005年 / 169卷 / 1-3期
关键词：
ab initio molecular dynamics; redox reactions; Marcus theory;
D O I：
10.1016/j.cpc.2005.03.059
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
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.
引用
收藏
页码：256 / 261
页数：6
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