Many intermolecular chemical interactions persist across length and timescales and can be
considered to form a “network” or “graph.” Obvious examples include the hydrogen bond …

The microscopic description of the local structure of water remains an open challenge. Here,
we adopt an agnostic approach to understanding water's hydrogen bond network using data …

The local hydrogen-bonding structure and dynamics of liquid water have been investigated
using the Car–Parrinello molecular dynamics simulation technique. The radial distribution …

Liquid–liquid phase separation is common in complex mixtures, but the behavior of
nanoconfined liquids is poorly understood from a physical perspective. Dimethyl sulfoxide …

In the last decades several hydrogen-bond definitions were proposed by classical computer
simulations. Aiming at validating their self-consistency on a wide range of conditions, here …

Annual Reports in Computational Chemistry provides timely and critical reviews of important
topics in computational chemistry as applied to all chemical disciplines. Topics covered …

An important element determining the time requirements of Born-Oppenheimer molecular
dynamics (BOMD) is the convergence rate of the self-consistent solution of Roothaan …

Liquids are archetypes of disordered systems, yet liquids of polar molecules are locally more
ordered than nonpolar molecules, due to the Coulomb interaction based charge ordering …

We study the structure and dynamics of water subject to a range of static external electric
fields, using molecular dynamics simulations. In particular, we monitor the changes in …

With the help of a Markov State Model (MSM), two-state behaviour is resolved for two
computer models of water in a temperature range from 255 K to room temperature (295 K) …