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 …

Density functional theory (DFT) has been applied to modeling molecular interactions in
water for over three decades. The ubiquity of water in chemical and biological processes …

Unraveling the atomistic structures of electric double layers (EDL) at electrified interfaces is
of paramount importance for understanding the mechanisms of electrocatalytic reactions …

A combination of theory, X-ray diffraction (XRD) and extended x-ray absorption fine structure
(EXAFS) are used to probe the hydration structure of aqueous Na+. The high spatial …

Water (H2O) is of great societal importance, and there has been a significant amount of
research on its fundamental properties and related physical phenomena. Deuterium dioxide …

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

We determined the equilibrium density and compressibility of water and ice from first-
principles molecular dynamics simulations using gradient-corrected (PBE) and hybrid …

Determining how the structure of water is modified by the presence of salts is instrumental to
understanding the solvation of biomolecules and, in general, the role played by salts in …

The Debye–Hückel theory has been extended to allow for arbitrary concentration
dependence of the electrolyte solution static permittivity. The theory follows the lines …