The use of 3d metals in de/hydrogenation catalysis has emerged as a competitive field with
respect to “traditional” precious metal catalyzed transformations. The introduction of …

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 …

The theoretically predicted volcano plot for hydrogen production shows the best catalyst as
the one that ensures that the hydrogen binding step is thermodynamically neutral. However …

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 …

Synthetic chemistry has traditionally relied on reactions between reactants of high chemical
potential and transformations that proceed energetically downhill to either a global or local …

The application of modern machine learning to challenges in atomistic simulation is gaining
attraction. We present new machine learning models that can predict the energy of the …

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 potential of oxide-supported rhodium single atom catalysts (SACs) for heterogeneous
hydroformylation was investigated both theoretically and experimentally. Using high-level …

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

Volcano plots and scaling relations are commonly used to design catalysts and understand
catalytic behavior. These plots are a useful tool due to their robust and simple analysis of …