High-Throughput Reaction Screening for Accelerated Materials Research

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All specialty chemicals and advanced materials are produced from lower-value feedstock or precursors by specialized chemical reactions. 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 experimental development. 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.


  • Reaction/Catalysts activity and selectivity predictions from simulations
  • High-Throughput automated methods for in silico reaction screening
  • Examples in areas of hydroformylation, epoxy-amine thermosets


  • Dr. Thomas J. L. Mustard, Principal Scientist, Schrödinger


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Magazine of Chemistry Europe (16 European Chemical Societies) published by Wiley-VCH