The photooxidation of 0.6–0.9 ppm α-pinene in the presence of a deliquesced thin film of
NaNO3, and for comparison increasing concentrations of NO2, was studied in a 100 L …

Molecular dynamics simulations of aqueous sodium halide solutions in slab geometry were
performed using the state-of-the-art polarizable Amoeba force field. The present calculations …

The dynamics of molecular solvation at the air/water interface has been monitored with
femtosecond time-resolved pump-sum frequency generation (TR-SFG), a technique that has …

The differential capacity of a large number of liquid-liquid interfaces has been determined by
impedance spectroscopy. Even in the absence of ion pairing, the interfacial capacity was …

Structural and dynamics properties of aqueous NaCl 1M solution were studied from
molecular dynamics simulation data obtained with 2117 rigid water molecules, 40 Na+ and …

The gauche–trans isomerization reaction of 1, 2‐dichloroethane at the liquid–vapor interface
of water is studied using molecular‐dynamics computer simulations. The solvent bulk and …

We report the results of a molecular dynamics (MD) simulation study of solvation dynamics
associated with electronic excitation of the coumarin 343 (C343) dye at the interface of water …

Despite the fundamental and practical importance to many areas of physical chemistry of the
interface between two immiscible liquids, 1-3 very little is known about its structure at the …

The stationary nonempirical simulations of [Na (H2O) n]+ clusters with n in the range of 28–
51 carried out at the density functional level with a hybrid B3LYP functional and the Born …

Molecular dynamics computer simulations are used to study several related time-dependent
processes: solvation dynamics, rotational and vibrational relaxation taking place at the water …