Hydrophobic interactions are driven by the combined influence of the direct attraction
between oily solutes and an additional water-mediated interaction whose magnitude (and …

Abstract The Feller–Peterson–Dixon approach to the reliable prediction of thermochemical
properties to chemical accuracy is described. The method calculates the total atomization …

Methane is the prototypic hydrophobic molecule; it has an extremely low solubility in liquid
water that leads to phase segregation. On the other hand, at moderate pressures and room …

Solution chemistry is at the heart of many research areas in the pure and applied sciences.
In fact, for more than a century, experimental as well as theoretical work on solution …

We computed the transport of methane through 1 nm wide slit-shaped pores carved out of
selected solid substrates using classical molecular dynamics simulations. The transport …

Processes ranging from oil–water phase separation to the formation of solid clathrate
hydrates send mixed messages regarding whether oil molecules hate or love to be …

We show that generalized spherical harmonics are well suited for representing the space
and orientation molecular density in the resolution of the molecular density functional theory …

Many globular proteins unfold when subjected to several kilobars of hydrostatic pressure.
This “unfolding‐up‐on‐squeezing” is counter‐intuitive in that one expects mechanical …

Solution equilibria are at the core of solvent-catalyzed reactions, solute separations, drug
delivery, vapor partitioning and interfacial phenomena. Molecular simulation using …

We examine quantitatively the solute-size dependences of the effective interactions between
nonpolar solutes in water and in a simple liquid. The potential w (r) of mean force and the …