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 …

Specifically adsorbed alkali metal cations on metal electrodes have been hypothesized to
influence the reduction of CO2. However, experimental detection of these cations during …

The systematic improvement of Fe–N–C materials for fuel cell applications has proven
challenging, due in part to an incomplete atomistic understanding of the oxygen reduction …

Grand canonical ensemble (GCE) modeling of electrochemical interfaces, in which the
electrochemical potential is converged to a preset constant, is essential for understanding …

Graphite and related sp2 carbons are ubiquitous electrode materials with particular promise
for use in eg, energy storage and desalination devices, but very little is known about the …

Electrochemistry experiments have established that the capacitance of electrode–electrolyte
interfaces is much larger for good metals, such as gold and platinum, than for carbon-based …

We discuss how to include our recently proposed thermopotentiostat technique
[Deissenbeck et al. Phys. Rev. Lett. 2021, 126, 136803] into any existing ab initio molecular …

Aqueous NaCl solutions at gold electrodes serve as prototypical electrochemical interfaces.
A fundamental property of these interfaces is the differential capacitance, from which …

Cation effects have been shown in numerous experiments to play a significant role in
electrocatalysis. To understand these effects at the molecular level, we systematically …