Constraints on the location of the liquid–liquid critical point in water
The fascinating hypothesis that supercooled water may segregate into two distinct liquid phases, each with unique structures and densities, was fir…
Category: Atomistic models
Unified percolation scenario for the α and β processes in simple glass formers
Given the vast differences in interaction details, describing the dynamics of structurally disordered materials in a unified theoretical framework …
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…
Predicting emergence of crystals from amorphous precursors with deep learning potentials
Crystallization of amorphous precursors into metastable crystals plays a fundamental role in the formation of new matter, from geological to biolog…
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…