Bridging the time scale gap with transition path sampling

被引：0
|
作者：
Dellago, C
Chandler, D
机构：
[1] Univ Rochester, Dept Chem, Rochester, NY 14627 USA
[2] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
来源：
BRIDGING TIME SCALES: MOLECULAR SIMULATIONS FOR THE NEXT DECADE | 2002年 / 605卷
关键词：
D O I：
暂无
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
Transition path sampling is a methodology which overcomes both the long timescale problem and the lack of prior knowledge about transition mechanisms. Here we briefly review the basic principles of transition path sampling, illustrate its application using autoionization in liquid water, and emphasize the capabilities and limitations of the methodology.
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页码：321 / 333
页数：13
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