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Cover Image, Volume 38, Issue 26
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24921
Subject(s) - cover (algebra) , path (computing) , computer science , image (mathematics) , volume (thermodynamics) , citation , key (lock) , feature (linguistics) , information retrieval , theoretical computer science , algorithm , artificial intelligence , library science , philosophy , physics , engineering , programming language , mechanical engineering , linguistics , computer security , quantum mechanics
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 )