This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …

In the last decade, ab initio simulations and especially Car–Parrinello molecular dynamics
have significantly contributed to the improvement of our understanding of both the physical …

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of
complex molecular systems and processes, including chemical reactions, by unifying …

The diffusion of protons through water is understood within the framework of the Grotthuss
mechanism, which requires that they undergo structural diffusion in a stepwise manner …

Many hydrogen-bonded liquids, molecular solids, and lowdimensional systems support
anomalous diffusion mechanisms of topological charge defects created by the addition or …

The excess proton in aqueous media is critical to many aspects of chemistry, biology, and
materials science. This species is at the heart of the most elementary of chemical (eg, acid …

Conditional and time-dependent radial distribution functions reveal the details of the water
structure surrounding the hydronium during the proton mobility process. Using this …

The excess proton in aqueous media plays a pivotal role in many fundamental chemical (eg,
acid− base chemistry) and biological (eg, bioenergetics and enzyme catalysis) processes …

First-principles molecular dynamics calculations performed in a fully converged basis set are
used to reveal new details about the mechanism of the anomalous proton-transport process …

Dynamical properties of liquid water were studied using Car-Parrinello [Phys. Rev. Lett. 55,
2471 (1985)] ab initio molecular dynamics (AIMD) simulations within the Kohn-Sham (KS) …