The intrinsic volume of a molecule in solution can be calculated with the help of Voronoi
tessellation. It is suggested to extend it to components of the solution and to use it as a new …

Colloidal quantum dots (QDs) are of widespread importance for their unique combination of
physicochemical properties and a number of prospective applications, and the search for …

While the physicochemical properties as well as the NMR and vibration spectroscopic data
of the mixtures of ionic liquids (ILs) with molecular solvents undergo a drastic change …

The component molecules in aqueous mixtures tend to aggregate with increasing
concentration, and it has been conclusively reported that their spatial distribution is no …

Methane in liquid water under ambient conditions is rarely soluble but its solubility increases
seriously at extremely high pressures above 2 GPa. Here, we investigate the methane …

In this work we report a new potential model for classical molecular dynamics (MD)
simulation of two dipolar aprotic solvents–propylene carbonate (PC) and γ-butyrolactone …

The microscopic structure of dimethyl sulfoxide (DMSO) aqueous solutions was investigated
by Fourier transform infrared (FTIR) spectroscopy and ultrafast IR spectroscopy. The …

Deep eutectic solvents (DESs) have attracted increasing attention in recent years due to
their broad applicability in different fields, but their computer-aided discovery, which avoids a …

Molecular dynamics simulations of mixtures of N, N-dimethylformamide (DMF) with water of
various compositions, covering the entire composition range, are performed on the …

Abstract Effects of dimethyl-sulfoxide (DMSO) on the hydrogen bonding structure and
dynamics in aqueous N-methylacetamide (NMA) solution are investigated by classical …