期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 15, 期 4, 页码 2111-2115出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b01182
关键词
-
资金
- JST, CREST [JPMJCR14L5]
- JST, PRESTO [JPMJPR16N8]
In recent years, the importance of computational chemistry approaches has grown rapidly because of recent advances in computational software and hardware. Automated reaction path search is one of the promising techniques which would allow exploration of unknown chemistry using computers. Several methods have been developed so far, and comparison of the performance of existing methods would be a subject of interest to many chemists. In this paper, we present the performance of our single-component artificial force induced reaction method (SC-AFIR) to rectify the result shown in a recent report [Grambow et al. J. Am. Chem. Soc. 2018, 140, 1035-1048] on the performance of the SC-AFIR method compared to four other methods. We discuss the flaws in their benchmark procedure and our thoughts on benchmarking of automated reaction path search methods.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据