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Paul M. Zimmerman Automated discovery of chemically reasonable elementary reaction steps Journal of Computational Chemistry 34

Version of Record online: 18 MAR 2013 | DOI: 10.1002/jcc.23271

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A new method is proposed to find low barrier transition states starting from a single reactant complex. It operates by first generating chemically feasible structures and then uses a double-ended string method to locate reaction paths. The method in its current implementation is highly useful for main group chemistry.

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