Locating transition state (TS) geometries is a difficult task due to the requirement of possessing a guess geometry which is sufficiently close to the uknown geometry.  TS geometries play a fundamental role in predicting chemical reactivity and so this requirement prevents casual users of quantum chemistry from routinely engaging in studies of chemical reactivity and prevents high throughput screening.  We have designed a workflow which only requires the user to define the reactant and product molecules which define the chemical reaction.  Our workflow can both find undiscovered TS geometries as well as utilize previously found TS geometries as templates when chemically modifying a known reaction.  This work will impact researchers interested in chemical reactivity, in particular catalyst design and covalent drug design.

Targeted approach to automating the discovery of transition state geometries with minimal input in order to predict reactivity

251st National Meeting (2016)

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