The utilization of CO2 via electrochemical reduction constitutes a promising approach
toward production of value-added chemicals or fuels using intermittent renewable energy …

Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …

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 …

Advances in nickel-catalyzed cross-coupling reactions have expanded the chemical space
of accessible structures and enabled new synthetic disconnections. The unique properties of …

Maximum atom efficiency as well as distinct chemoselectivity is expected for electrocatalysis
on atomically dispersed (or single site) metal centres, but its realization remains challenging …

Hydrogenase enzymes efficiently process H2 and protons at organometallic FeFe, NiFe, or
Fe active sites. Synthetic modeling of the many H2ase states has provided insight into …

This article reviews recent developments and applications in the area of computational
electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and …

We report here on a new series of CO2-reducing molecular catalysts based on Earth-
abundant elements that are very selective for the production of formic acid in …

Rational design of wide electrochemical window (ECW) electrolytes to pair with high‐
voltage cathodes is an emerging trend to push the energy density limits of current …

Machine learning (ML) of quantum mechanical properties shows promise for accelerating
chemical discovery. For transition metal chemistry where accurate calculations are …