684 citations · 720 across the 8 of their papers we have counts for
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Geometrically-frustrated interactions drive structural complexity in amorphous calcium carbonate
Thomas C. Nicholas, Adam E. Stones, Adam Patel +5
Amorphous calcium carbonate (ACC) is an important precursor for biomineralisation in marine organisms. Among the key outstanding problems regarding ACC are how best to understand i…
Unlocking device-scale atomistic modelling of phase-change memory materials
Yuxing Zhou, Wei Zhang, En Ma +1
Quantum-accurate computer simulations play a central role in understanding phase-change materials (PCMs) for advanced memory technologies. However, direct quantum-mechanical simula…
Machine-learning based interatomic potential for amorphous carbon
Volker L. Deringer, Gábor Csányi
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-…
Lattice thermal expansion and anisotropic displacements in α-sulfur from diffraction experiments and first-principles theory
Janine George, Volker L. Deringer, Ai Wang +3
Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are rout…