Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …

Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

Ab initio molecular dynamics (AIMD) simulation is widely employed in studying diffusion
mechanisms and in quantifying diffusional properties of materials. However, AIMD …

Determining the influence of the solvent on electrochemical reaction energetics is a central
challenge in our understanding of electrochemical interfaces. To date, it is unclear how well …

We present a detailed overview of classical molecular simulation studies examining the self-
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …

In this work, we report the results of a series of density functional theory (DFT) based ab
initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of …

Machine learning models are rapidly becoming widely used to simulate complex
physicochemical phenomena with ab initio accuracy. Here, we use one such model as well …

Solid–liquid interfaces have received considerable attention in recent years due to their
central role in many technologically relevant fields like electrochemistry, heterogeneous …

Recent studies suggest that operating anion exchange membrane (AEM) fuel cells at high
temperatures has enormous technological potential. However, obtaining a fundamental …