The generation of hydrogen from water and sunlight offers a promising approach for
producing scalable and sustainable carbon-free energy. The key of a successful solar-to …

Since the first isolation of graphene, new classes of two-dimensional (2D) materials have
offered fascinating platforms for fundamental science and technology explorations at the …

The structure of the electrical double layer has been debated for well over a century, since it
mediates colloidal interactions, regulates surface structure, controls reactivity, sets …

Redox-active oxides find use in many applications, including catalysts, photovoltaic devices,
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …

We develop a computationally efficient scheme to determine the potentials of zero charge
(PZC) of metal-water interfaces with respect to the standard hydrogen electrode. We …

The recent rise of computational, data-driven research has significant potential to accelerate
materials discovery. Automated workflows and materials databases are being rapidly …

Heterogeneous electrocatalysis is critical to many energy conversion processes. Theoretical
and computational approaches are essential to interpret experimental data and provide the …

Lithium ion batteries (LIB) can feature reactive anodes that operate at low potentials, such as
lithium metal or silicon, passivated by solid electrolyte interphase (SEI) films. SEI is known to …

Although there have been tremendous breakthroughs in perovskite solar cells over the past
few years, degradation of perovskite has been a huge problem. Recently, a number of …

The introduction of GW approximation to the electron's self‐energy by Hedin in the 1960s,
where G and W denote the one‐particle Green's function and the screened Coulomb …