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J Chem Theory Comput. 2011 Aug 9;7(8):2335-45. doi: 10.1021/ct200290m. Epub 2011 Jul 6.

Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms.

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The Hakubi Center, Kyoto University , Kyoto 606-8302, Japan.
Fukui Institute for Fundamental Chemistry, Kyoto University , Kyoto 606-8103, Japan.
Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University , Atlanta, Georgia 30322, United States.


In these five decades, many useful tools have been developed for exploring quantum chemical potential energy surfaces. The success in theoretical studies of chemical reaction mechanisms has been greatly supported by these tools. However, systematic prediction of reaction mechanisms starting only from given reactants and catalysts is still very difficult. Toward this goal, we describe the artificial force induced reaction (AFIR) method for automatically finding reaction paths of type A + B → X (+ Y). By imposing an artificial force to given reactants and catalysts, the method can find the reactive sites very efficiently. Further pressing by the artificial force provides approximate transition states and product structures, which can be easily reoptimized to the corresponding true ones. This procedure can be executed very efficiently just by minimizing a single function called the AFIR function. All important reaction paths can be found by repeating this cycle starting from many initial orientations. We also discuss perspectives of automated reaction path search methods toward the above goal.


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