The ab initio computational treatment of electrochemical systems requires an appropriate
treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface …

Delivering the full benefits of first-principles calculations to battery materials demands the
development of accurate and computationally efficient electronic structure methods that …

Ab initio modeling of electrochemical systems is becoming a key tool for understanding and
predicting electrochemical behavior. Development and careful benchmarking of …

Electrified interfaces play a prime role in energy technologies, from batteries and capacitors
to heterogeneous electrocatalysis. The atomistic understanding and modeling of these …

First-principles predictions play an important role in understanding chemistry at the
electrochemical interface. Electronic structure calculations are straightforward for vacuum …

Properties of solid-liquid interfaces are of immense importance for electrocatalytic and
electrochemical systems, but modeling such interfaces at the atomic level presents a serious …

We discuss grand canonical simulations based on density-functional theory to study the
thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous …

Conspectus Given the universal importance of electrolyte solutions, it is natural to expect
that we have a nearly complete understanding of the fundamental properties of these …

Electrified interfaces are central for electrocatalysis, batteries, and molecular electronics.
Experimental characterization of these complex interfaces with atomic resolution is highly …

Continuum electrolyte models represent a practical tool to account for the presence of the
diffuse layer at electrochemical interfaces. However, despite the increasing popularity of …