Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …

Understanding electrified interfaces is crucial to enabling a multitude of applications,
including photo (electrocatalysis), supercapacitors, pseudocapacitors and batteries …

The adsorption energy of a molecule onto the surface of a material underpins a wide array of
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …

Accurate barriers for rate controlling elementary reactions on metal surfaces are key to
understanding, controlling, and predicting the rate of heterogeneously catalyzed processes …

While density functional theory (DFT) is perhaps the most used electronic structure theory in
chemistry, many of its practical aspects remain poorly understood. For instance, DFT at the …

Coupled-cluster theories can be used to compute ab initio electronic correlation energies of
real materials with systematically improvable accuracy. However, the widely used coupled …

The exchange‐correlation (XC) functional in density functional theory is used to approximate
multi‐electron interactions. A plethora of different functionals are available, but nearly all are …

The production of a majority of chemicals involves heterogeneous catalysis at some stage,
and the rates of many heterogeneously catalyzed processes are governed by transition …

Reaction barriers for molecules dissociating on metal surfaces (as relevant to
heterogeneous catalysis) are often difficult to predict accurately with density functional …