Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

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 …

The ferrocene (Fc)‐based metal–organic frameworks (MOFs) are regarded as compelling
platforms for the construction of efficient and robust oxygen evolution reaction (OER) …

Catalyst discovery is increasingly relying on computational chemistry, and many of the
computational tools are currently being automated. The state of this automation and the …

Despite decades of effort, no earth-abundant homogeneous catalysts have been discovered
that can selectively oxidize methane to methanol. We exploit active learning to …

Despite recent progress in the chemistry of frustrated Lewis pairs (FLPs), direct FLP‐
catalyzed hydrogenation of CO2 remains elusive. From a near‐infinite array of plausible …

The ability to forge difficult chemical bonds through catalysis has transformed society on all
fronts, from feeding the ever-growing population to increasing life expectancies through the …

Combining the advantages of homogeneous catalysis and the recyclability of
heterogeneous catalysts is highly desired for sustainable catalysis but remains a …

The development of nontoxic initiators which display both high activity and stability at low
catalyst concentrations can be challenging, as these desired attributes often involve …

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 …