Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems

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Author Spotlight: Accelerating Discovery in Microporous Material Chemistry
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Kimichi Suzuki1,2, Keiji Morokuma2, Satoshi Maeda1

  • 1Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, 060-0810, Japan.

Journal of Computational Chemistry
|June 24, 2017
PubMed

Keywords:
ONIOMQM/MMenzymegeometry optimizationmicroiterationreaction path

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