Water is perhaps the most important and most pervasive chemical on our planet. The
influence of water permeates virtually all areas of biochemical, chemical and physical …

The structure of water at the interface with other materials is thought to determine their
wetting properties and underlies the vast array of phenomena known under the names of …

Understanding the energy it takes to build or break chemical bonds is essential for scientists
and engineers in a wide range of innovative fields, including catalysis, nanomaterials …

The simulation of metals, oxides, and hydroxides can accelerate the design of therapeutics,
alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses …

Ambient liquid water always finds itself confined by one or more boundaries. For the water
droplet, the boundary is the interface with its vapor. Sometimes two interfaces are involved …

We report accurate values of the electric moments, static polarizabilities,
hyperpolarizabilities and their respective derivatives for N 2. Our values have been extracted …

We present an ab initio investigation of water adsorption on ordered hydroxylated silica
surfaces, using the density functional theory within the ultrasoft pseudopotentials and …

The structure and energetics of thin water overlayers on the (101) surface of TiO2-anatase
have been studied through first-principles molecular dynamics simulations at T= 160 K. At …

Global ab initio structure optimizations combined with statistical thermodynamics and
experimental studies reveal atomic structures of the ordered water monolayer on the MgO …

We present a systematic theoretical investigation of the surface properties, stability, and
reactivity of rocksalt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO …