The splitting of water through electrocatalysis offers a sustainable method for the production
of hydrogen. In alkaline electrolytes, the lack of protons forces water dissociation to occur …

Conspectus For the past two decades, linear free energy scaling relationships and volcano
plots have seen frequent use as computational tools that aid in understanding and …

Hundreds of catalytic methods are developed each year to meet the demand for high-purity
chiral compounds. The computational design of enantioselective organocatalysts remains a …

The challenge of activating inert C–H bonds motivates a study of catalysts that draws from
what can be accomplished by natural enzymes and translates these advantageous features …

Conspectus Catalyst design in enantioselective catalysis has historically been driven by
empiricism. In this endeavor, experimentalists attempt to qualitatively identify trends in …

Volcano plots and activity maps are powerful tools for studying homogeneous catalysis.
Once constructed, they can be used to estimate and predict the performance of a catalyst …

Physics-based representations constructed using only atomic positions and nuclear charges
(also known as quantum machine learning, QML) allow for the reliable and efficient …

Recent years have witnessed a boom of machine learning (ML) applications in chemistry,
which reveals the potential of data‐driven prediction of synthesis performance. Digitalization …

Although computational contributions to the understanding of organometallic homogeneous
catalysts have become fairly routine, a step‐change in the application of computational …

This essay gives my personal perspective of the current stage of computational methods
applied to modeling organometallic catalysis, as well as the new directions the field is …