The design space of E(3)-equivariant atom-centred interatomic potentials
Molecular dynamics simulation is an important tool in computational materials science and chemistry, and in the past decade it has been revolutioni…
Category: Computational chemistry
Revealing the molecular interplay of coverage, wettability, and capacitive response at the Pt(111)-water solution interface under bias
While electrified interfaces are crucial for electrocatalysis and corrosion, their molecular morphology remains largely unknown. Through highly rea…