A new method is presented to identify the truly interfacial molecules at fluid/fluid interfaces
seen at molecular resolution, a situation that regularly occurs in computer simulations. In the …

To investigate the effect of the nanoscale confinement on the properties of a binary
aqueous− organic solvent mixture, we performed molecular dynamics simulations of the …

In the troposphere, the fate of gas-phase Criegee intermediates (CIs) is deemed to be
determined by their reactions with water molecules. Here it is shown that CIs produced in …

We report photoelectron spectroscopy measurements from binary acetonitrile–water
solutions, for a wide range of acetonitrile mole fractions (x CH3CN= 0.011–0.90) using a …

The molecular level properties of the liquid/liquid interface between water and CCl4 are
analysed in detail on the basis of molecular dynamics computer simulation. This analysis …

We have presented a first-principles simulation study of the vibrational spectral diffusion and
hydrogen bond dynamics in an aqueous solution of N-methylacetamide (NMA). We have …

The surfaces of water− acetonitrile mixtures of four different compositions have been studied
by molecular dynamics computer simulation. In analyzing the molecular level properties of …

Molecular dynamics simulations are performed to study the effects of pressure on the
hydrophobic interactions between neopentane molecules immersed in water. Simulations …

We present a theoretical study of the structure and dynamics of water–vapor interface by
means of ab initio molecular dynamics simulations. The inhomogeneous density, hydrogen …

We report molecular dynamics simulations of acetonitrile–water binary solutions at
concentrations of 0.032–0.59 mole fraction. We find that at low bulk concentration …