Continuum models have a long tradition in computational chemistry, where they have
provided a compact and efficient way to characterize environment effects in quantum …

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

Battery interfaces help govern rate capability, safety/stability, cycle life, and self-discharge,
but significant gaps remain in our understanding at atomic length scales that can be …

Semiconductor electrodes (SCEs) play a decisive role in eg clean energy conversion
technologies but understanding their complex electrochemistry remains an outstanding …

Electrochemical systems play a decisive role in, eg clean energy conversion but
understanding their complex chemistry remains an outstanding challenge. Constant …

Pitting corrosion is a much-studied and technologically relevant subject. However, the
fundamental mechanisms responsible for the breakdown of the passivating oxide layer are …

Integration of semiconducting transition metal dichalcogenides (TMDs) into functional
optoelectronic circuitries requires an understanding of the charge transfer across the …

Experiments have shown that pitting corrosion can develop in aluminum surfaces at
potentials>− 0.5 V relative to the standard hydrogen electrode (SHE). Until recently, the …

We study the surface stability of the layered bismuth-oxide Bi 2 WO 6 and Bi 2 MoO 6
photocatalysts, which belong to the series of Aurivillius (Bi 2 A n− 1 B n O 3 n+ 3) perovskites …

The detailed atomistic modeling of electrochemically deposited metal monolayers is
challenging due to the complex structure of the metal-solution interface and the critical …