The electrolyte is the heart of any fuel cell. Ideally, this component effectively separates the
anode and cathode gases and/or liquids and mediates the electrochemical reaction …

Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …

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 …

Despite decades of study, the structures adopted to accommodate an excess proton in water
and the mechanism by which they interconvert remain elusive. We used ultrafast two …

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

The dynamics and energetics of an excess proton in bulk phase water are examined
computationally with a special emphasis on a quantum-dynamical treatment of the nuclear …

The field of isotope effects has expanded exponentially in the last decade, and researchers
are finding isotopes increasingly useful in their studies. Bringing literature on the subject up …

A multistate empirical valence bond (MS-EVB) model for describing proton transport in
aqueous systems is presented. In this approach the electrostatic interaction of the solvent …

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 …

Highly accurate potential energy surfaces are of key interest for the detailed understanding
and predictive modeling of chemical systems. In recent years, several new types of force …