From the stability of colloidal suspensions to the charging of electrodes, electric double
layers play a pivotal role in aqueous systems. The interactions between interfaces, water …

Water/oxide interfaces are ubiquitous on earth and show significant influence on many
chemical processes. For example, understanding water and solute adsorption as well as …

The dynamics and structure of water at hydrophobic and hydrophilic diamond surfaces is
examined via non-equilibrium Molecular Dynamics simulations. For hydrophobic surfaces …

Using a two-step modeling approach, we address the full spectrum of direct, reversed, and
altered ionic sequences as the charge of the ion, the charge of the surface, and the surface …

We describe a two-scale modeling approach toward anion specificity at surfaces of varying
charge and polarity. Explicit-solvent atomistic molecular dynamics simulations at neutral …

The organization of water at the interface with silica and alumina oxides is analysed using
density functional theory-based molecular dynamics simulation (DFT-MD). The interfacial …

The dielectric constant for water is reduced under confinement. Although this phenomenon
is well known, the underlying physical mechanism for the reduction is still in debate. In this …

We present an implicit solvation approach where the interface between the quantum-
mechanical solute and the surrounding environment is described by a fully continuous …

The density deficit of water at hydrophobic interfaces, frequently called the hydrophobic gap,
has been the subject of numerous experimental and theoretical studies in the past decade …

The behavior of halide salts at the vapor/water interface has been the focus of a tremendous
amount of work in the past ten years. A molecular view of the interface has been introduced …