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 …

BACKGROUND Catalysis has had a transformative impact on society, playing a crucial role
in the production of modern materials, medicines, fuels, and chemicals. Precious metals …

Charged and polar groups, through forming ion pairs, hydrogen bonds, and other less
specific electrostatic interactions, impart important properties to proteins. Modulation of the …

Electrocatalysis is central to the production of renewable fuels and high-value commodity
chemicals. The electrolyte and the electrode together determine the catalytic properties of …

Electric fields underlie all reactions and impact reactivity by interacting with the dipoles and
net charges of transition states, products, and reactants to modify the free energy landscape …

It is often thought that the ability to control reaction rates with an applied electrical potential
gradient is unique to redox systems. However, recent theoretical studies suggest that …

Hydrogen (H)-bonds potentiate diverse cellular functions by facilitating molecular
interactions. The mechanism and the extent to which H-bonds regulate molecular …

Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …

Oriented external electric fields (OEEFs) as' smart reagents' are no longer a theoretical
dream. Here, we discuss the wide-ranging potential of using OEEFs to catalyse and control …

The construction of enzyme-inspired artificial catalysts with enzyme-like active sites and
microenvironment remains a great challenge. Herein, we report a single-atomic-site Co …