Cells are heterogeneous on every length and time scale; cytosol contains thousands of
proteins, lipids, nucleic acids, and small molecules, and molecular interactions within this …

New ultrasonic and hypersonic measurements of the speed of sound in aqueous ethanol
mixtures are presented, particularly in the temperature and ethanol-concentration domains …

Two binary mixtures with methanol as common component, namely water–methanol and
methanol–acetone are studied by Molecular Dynamics simulations. Thermodynamical …

The connection of hydrogen bonding between water and acetonitrile in determining the
microheterogeneity of the liquid mixture is examined using NPT molecular dynamics …

Optimizing electrosynthetic reactions requires fine tuning of a vast chemical space, including
charge transfer at electrocatalyst/electrode surfaces, engineering of mass transport …

Aqueous cosolvent systems (ACoSs) are mixtures of small polar molecules such as amides,
alcohols, dimethyl sulfoxide, or ions in water. These liquids have been the focus of …

Computer simulation studies of aqueous dimethyl sulfoxyde (DMSO) mixtures show micro-
heterogeneous structures, just like aqueous alcohol mixtures. However, there is a marked …

We have been developing force fields designed for the eventual simulation of peptides and
proteins using the Kirkwood–Buff (KB) theory of solutions as a guide. KB theory provides …

The hydrogen bonding interaction between the amide functional group and water is
fundamental to understanding the liquid–liquid heterogeneity in biological systems. Herein …

The structural properties of aqueous 1-4 dioxane mixtures are studied by computer
simulations of different water and dioxane force field models, from the perspective of …