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Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on

Satoshi Maeda1,2, Keiji Morokuma2,3

  • 1The Hakubi Center, Kyoto University , Kyoto 606-8302, Japan.

Journal of Chemical Theory and Computation
|November 25, 2015
PubMed
Summary

A new automated method predicts complex chemical reaction pathways without initial guesses. This artificial force induced reaction (AFIR) approach systematically maps catalytic cycles, enabling nonempirical mechanism prediction.

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