Computational chemistry approaches have emerged as critical components of catalyst screening and design, particularly for heterogeneous systems with limited degrees of freedom. However, strategies for molecular and single-site- catalyst design have lagged behind the heterogeneous screening efforts, owing to the larger chemical space spanned by such molecular motifs. Aiming to overcome current limitations in molecular discovery, we present our recently introduced open-source molSimplify toolkit. This software enables rapid, automated molecular catalyst structure generation and discovery by building accurate structures to enable high-throughput screening through a unique divide-and-conquer approach; it interfaces to multi-million-molecule databases to enable discovery; and we present recent strategies adapted from the therapeutic drug design community to enable truly rational and iteratively-improved design strategies. Finally, we present our recent efforts on further acceleration of catalyst discovery both through high-throughput, high-quality transition state guesses and multi-resolution modeling combined with global optimization strategies.

New discovery tools for transition metal catalyst design

253rd National Meeting (2017)

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