Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …

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 …

Hydrogen evolution reaction is an important process in electrochemical energy
technologies. Herein, ruthenium and nitrogen codoped carbon nanowires are prepared as …

Electrochemical and photoelectrochemical CO2 reduction technologies offer the promise of
zero-carbon-emission renewable fuels needed for heavy-duty transportation. However, the …

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

The electrocatalytic oxygen evolution reaction (OER) supplies the protons and electrons
needed to transform renewable electricity into chemicals and fuels. However, the OER is …

We have carried out a periodic Kohn–Sham density functional theory investigation of the
pathways by which carbon–carbon bonds could be formed during the electrochemical …

Solid-liquid interfaces are at the heart of many modern-day technologies and provide a
challenge to many materials simulation methods. A realistic first-principles computational …

Two-dimensional (2D) materials exhibit a range of extraordinary electronic, optical, and
mechanical properties different from their bulk counterparts with potential applications for 2D …