Journal of Computational Chemistry
Journal of Computational Chemistry
5 years ago

Cover Image, Volume 38, Issue 26

Cover Image, Volume 38, Issue 26
Satoshi Maeda and colleagues propose a method termed multi-structural microiteration (MSM) for efficient geometry optimization and reaction path calculation in large systems. Unlike the conventional microiteration, the MSM method represents the surrounding part as a weighted sum of multiple structures, in order to take account of large-scale structural transitions that can happen along the reaction path. In three case studies, the MSM method showed superior performance over the conventional microiteration, with similar computational costs. The cover image shows the key feature of the MSM method. (DOI: 10.1002/jcc.24857)

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24921

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