Hydration free energies are dictated by a subtle balance of hydrophobic and hydrophilic
interactions. We present here a spectroscopic approach, which gives direct access to the …

We employ an all-atom molecular dynamics (MD) simulation framework to unravel water
microstructure and ion properties for cationic [poly (2-(methacryloyloxy) ethyl) …

The poor solubility of nonpolar compounds in water around room temperature is governed
by a large and negative entropy change, whose molecular cause is still debated. Since the …

Using systematic molecular dynamics (MD) simulations, we revisit the question: At what
distance from an interface do the properties of “bulk water” get recovered? We have …

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 …

Around room temperature, experimental hydration entropy values are large negative,
regardless of the polar or nonpolar nature of the solute. They cannot be rationalized by …

The hosting of cyclic and linear aliphatic moieties by cucurbit [7] uril and β-cyclodextrin was
investigated by means of ITC, 2D ROESY NMR spectroscopy, and by classical MD …

In an aqueous solution, stability of the amphiphiles is attributed to the hydration of both polar
and nonpolar groups. This study introduces a novel family of 2D tetracyanonickellate …

Adsorption from Acacia gum of hyperbranched arabinogalactan-proteins (AGPs) to oil–water
interfaces has been extensively studied and is known to contribute to colloidal stabilization …

Current models to understand the reactivity of metal/aqueous interfaces in electrochemistry,
eg, volcano plots, are based on the adsorption free energies of reactants and products …