Empirical reaction tuning is a laborious and expensive process. In contrast, reliable and efficient first-principles workflows can be employed in a high-throughput fashion to survey chemical design space and inform experiment. Systematic evaluation of steric and electronic contributions provides an unprecedented fundamental understanding of factors controlling a target reaction. With these structure-property relationships, one can re-design a reaction or catalyst to achieve desired activity. Paired with automated high throughput screening the rate of discovery and understanding is accelerated. In this work, a computational design methodology for the enhancement of reactivity and selectivity through an atomistic fundamental understanding is demonstrated.

High throughput <i>in silico</i> reaction screening for tailored catalytic reactivity and selectivity

2019 Fall National Meeting

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High throughput in silico reaction screening for tailored catalytic reactivity and selectivity