The structure of water in the hydration shells of small hydrophobic solutes was investigated
through molecular dynamics. The results show that a subset of water molecules in the first …

Solution Thermodynamics and its Application to Aqueous Solutions: A Differential Approach,
Second Edition introduces a differential approach to solution thermodynamics, applying it to …

Despite being intensively studied, the magnitude of specific structural and dynamic
perturbations of water next to hydrophobic surfaces remains a matter of debate. Here we …

The structure of water in sodium halide aqueous solutions at different concentrations is
studied through molecular dynamics. Emphasis is placed on the extent of ionic-induced …

In this work, we examine the importance of nuclear quantum effects on capturing the line
broadening and vibronic structure of optical spectra. We determine the absorption spectra of …

We study the structure of water through molecular dynamics, specifically the compression/
expansion of the hydrogen-bond (H-bond) network, with temperature and pressure, and in …

Liquid water at temperatures above the boiling point and high pressures, also known as
pressurized hot water, or subcritical water (SBCW), is an effective solvent for both polar and …

To investigate the hydrogen bonding and its dynamics of N-heterocyclic carbenes (NHCs) in
solution, a molecular mechanical force field was fitted for the homologous series of 1, 3 …

We employ different density-functional schemes to examine the specific Osingle bondH⋅⋅⋅
π interaction between benzene and water. We compare our results to second-order Møller …

The wording “hydrophobicity/hydrophilicity” has been used in a loose manner based on
human experiences. We have devised a more quantitative way to redefine “hydrophobes” …