A graph‐based short‐cut to low‐energy structures
A graph‐based short‐cut to low‐energy structures
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DOI：
10.1002/jcc.23669
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发表时间：
2014-08
影响因子：
3
通讯作者：
Johannes M. Dieterich;B. Hartke
中科院分区：
文献类型：
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作者：
Johannes M. Dieterich;B. Hartke
提出了一种新的基于图的移动类用于集群结构的全局优化。以水分子团簇（H2O）n（n = 24，61）为例分析了其性能和效率。该分析表明，与传统移动相比，新移动类别对于大型集群具有上级流域开发能力。© 2014 Wiley Periodicals，Inc.
A new graph‐based move class for global optimization of cluster structures is presented. Its performance and efficiency is analyzed for water clusters (H2O)n, n = 24, 61. This analysis indicates superior basin exploitation capabilities of the new move class for large clusters, compared to traditional moves. © 2014 Wiley Periodicals, Inc.