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Phys. Chem. Chem. Phys.
 2022
DOI: 10.1039/d2cp02270b
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Multistructural microiteration combined with QM/MM-ONIOM electrostatic embedding

Kenkichi Suzuki
1
,
Satoshi Maeda
2

Abstract: Multistructural microiteration (MSM) is a method to take account of contributions of multiple surrounding structures in a geometrical optimization or reaction path calculation using the quantum mechanics/molecular mechanics (QM/MM) ONIOM...

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