Heterogeneous electrocatalysis lies at the center of various technologies that could help
enable a sustainable future. However, its complexity makes it challenging to accurately and …

Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …

Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …

When an electrode contacts an electrolyte, an interfacial electric field forms. This interfacial
field can polarize the electrode's surface and nearby molecules, but its effect can be …

This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

In the realm of photocatalysis, understanding the interface issues (solid/solid and
solid/liquid) inherent in heterojunction at the atomic level is the ultimate for engineering an …

Structures of the electric double layer (EDL) at electrocatalytic interfaces, which are
modulated by the material properties, the electrolyte characteristics (eg, the pH, the types …

We present a perspective on the computational determination of entropy and its effects and
consequences on heterogeneous catalysis. Special attention is paid to the role of …

The electrochemical interface, where the adsorption of reactants and electrocatalytic
reactions take place, has long been a focus of attention. Some of the important processes on …

Cation effects are frequently observed for electrochemical reactions that take place at
strongly reducing potentials. But a clear understanding of when cation effects will be …