From a glass of water to glaciers in Antarctica, water–air and ice–air interfaces are abundant
on Earth. Molecular-level structure and dynamics at these interfaces are key for …

Density functional theory (DFT) has been applied to modeling molecular interactions in
water for over three decades. The ubiquity of water in chemical and biological processes …

We investigate the interplay between functional-driven and density-driven errors in different
density functional approximations within density functional theory (DFT) and the implications …

Density functional theory-based molecular dynamics simulations are increasingly being
used for simulating aqueous interfaces. Nonetheless, the choice of the appropriate density …

The dielectrically consistent reference interaction site model (DRISM) is one of the methods
used to solve the well-known drawback of the reference interaction site model (RISM) …

The chemistry of interfaces differs markedly from that of the bulk. Calculation of interfacial
properties depends strongly on the definition of the interface, which can lead to ambiguous …

We present a method combining first-principles calculations and machine learning to predict
the redox potentials of half-cell reactions on the absolute scale. By applying machine …

Understanding metal oxide MO2 (M= Ti, Ru, and Ir)–water interfaces is essential to assess
the catalytic behavior of these materials. The present study analyzes the H2O–MO2 …

Bare aluminum metal surfaces are highly reactive, which leads to the spontaneous formation
of a protective oxide surface layer. Because many subsequent corrosive processes are …

Precise characterization of the supercritical CO2–water interface under high pressure and
temperature conditions is crucial for the geological storage of carbon dioxide (CO2) in deep …