In charged water microdroplets, which occur in nature or in the lab upon ultrasonication or in
electrospray processes, the thermodynamics for reactive chemistry can be dramatically …

As the most important solvent, water has been at the center of interest since the advent of
computer simulations. While early molecular dynamics and Monte Carlo simulations had to …

The electrical double layer (EDL) at metal oxide-electrolyte interfaces critically affects
fundamental processes in water splitting, batteries, and corrosion. However, limitations in …

Molecular dynamics (MD) is an indispensable atomistic-scale computational tool widely-
used in various disciplines. In the past decades, nearly all ab initio MD and machine …

Electrolyte engineering for long‐lifespan alkali‐based batteries focuses on modulating the
solvation structure to build the electrode/electrolyte interface and dictate interfacial reactions …

The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects
many fundamental processes in electrochemistry, geology and biology, yet understanding …

While bright terahertz sources are used to perform nonlinear experiments, they can be
advantageous for high-precision linear measurements of opaque samples. By placing the …

In this work we examine the nucleation from NaCl aqueous solutions within nano-confined
environments, employing enhanced sampling molecular dynamics simulations integrated …

The recent surge in Generative Artificial Intelligence (AI) has introduced exciting possibilities
for computational chemistry. Generative AI methods have made significant progress in …

Fundamental studies of the dielectrics of confined water are critical to understand the ion
transport across biological and synthetic nanochannels. The relevance of these fundamental …