Photocatalytic water splitting is considered one of the most important and appealing
approaches for the production of green H2 to address the global energy demand. The …

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 …

We present GW calculations of molecules, ordered and disordered solids and interfaces,
which employ an efficient contour deformation technique for frequency integration and do …

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 …

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

Conspectus All-atom methods treat solute and solvent at the same level of electronic
structure theory and statistical mechanics. All-atom computation of acidity constants (p K a) …

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 …

Understanding redox and photochemical reactions in aqueous environments requires a
precise knowledge of the ionization potential and electron affinity of liquid water. The former …

The electronic properties and optical response of ice and water are intricately shaped by
their molecular structure, including the quantum mechanical nature of the hydrogen atoms …

Constructing a self-consistent first-principles framework that accurately predicts the
properties of electron transfer reactions through finite-temperature molecular dynamics …