The accurate prediction of physicochemical properties of condensed systems is a
longstanding goal of theoretical (quantum) chemistry. Ionic liquids comprising entirely of …

This review deals with dynamics of water molecules in the hydration layer that surrounds
selfassemblies and proteins in aqueous solutions. This topic has not only seen a vigorous …

TRAVIS (“Trajectory Analyzer and Visualizer”) is a program package for post-processing and
analyzing trajectories from molecular dynamics and Monte Carlo simulations, mostly …

Implantable medical devices have been widely applied in diagnostics, therapeutics, organ
restoration, and other biomedical areas, but often suffer from dysfunction and infections due …

Effective medium theory dates back to the early days of the theory of electricity. Faraday
1837 proposed one of the earliest models for a composite metal-insulator dielectric, and …

We have used two different force field models to study concentrated dimethyl sulfoxide
(DMSO)-water solutions by molecular dynamics. The results of these simulations are shown …

X-ray and neutron diffractions, vibrational spectroscopy, and x-ray Raman scattering and
absorption experiments on water are often interpreted in terms of hydrogen bonding. To this …

This paper analyzes dynamic properties of hydrogen bonds in liquid water. We use
molecular dynamics simulation to calculate different probability densities that govern the …

Many hydrogen-bonded liquids, molecular solids, and lowdimensional systems support
anomalous diffusion mechanisms of topological charge defects created by the addition or …

The dissociation of a water molecule in liquid water is the fundamental event in acid-base
chemistry, determining the pH of water. Because of the short time scales and microscopic …