A Practical Approach for Searching Stable Molecular Structures by Introducing Repulsive Interactions among Walkers
A Practical Approach for Searching Stable Molecular Structures by Introducing Repulsive Interactions among Walkers
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DOI：
10.1246/bcsj.20180122
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发表时间：
2018-07
影响因子：
4
通讯作者：
M. Shoji;Megumi Kayanuma;Y. Shigeta
中科院分区：
文献类型：
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作者：
M. Shoji;Megumi Kayanuma;Y. Shigeta
我们提出了一种新的算法，可以实际应用于搜索分子构象，而无需事先指定显式的反应坐标。其基本思想是引入REPU…
We propose a new algorithm that can be practically applied for searching molecular conformations without specifying the explicit reaction coordinates in advance. The basic idea is to introduce repu...