Although the ubiquitous role that long-ranged electric fields play in catalysis has been recognized, it is seldom used as a primary design parameter in the discovery of new catalytic materials. I will present results on how electric fields have been used to computationally optimize biocatalytic performance of a synthetic enzyme, and how they could be used as a unifying descriptor for catalytic design across a range of homogeneous and heterogeneous catalysts. While focusing on electrostatic environmental effects may open new routes toward the rational optimization of efficient catalysts, much more predictive capacity is required of theoretical methods to have a transformative impact in their computational design – and thus experimental relevance – when using electric field alignments in the reactive centres of complex catalytic systems. I will discuss some of these methodological advances.

Computational optimization of electric fields for better catalysis design

2019 Spring National Meeting

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