Computational optimization of electric fields for better catalysis design

Valerie Vaissier Welborn, Luis Ruiz Pestana, Teresa Head-Gordon

Research output: Contribution to journalReview articlepeer-review

70 Scopus citations


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. Here we illustrate 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. Although 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.

Original languageEnglish (US)
Pages (from-to)649-655
Number of pages7
JournalNature Catalysis
Issue number9
StatePublished - Sep 1 2018
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • Bioengineering
  • Biochemistry
  • Process Chemistry and Technology


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