8 citations · 19 across the 6 of their papers we have counts for
8 papers
Lattice dynamics of disordered phases of silicon and spatially resolved computations of thermal conductivity
A. Gautam, C. Ugwumadu, L. A. M. Rosset +3
The lattice dynamics of disordered systems (amorphous solids, polymers and glasses) are often distinct from crystalline analogues. Examples include the "two-level systems" and the…
A Defect-Free Model of Amorphous Silicon with Pristine Electronic Structure
Louise A. M. Rosset, Chinonso Ugwumadu, Stephen R. Elliott +2
Amorphous silicon (a-Si) is understood to be the canonical continuous random network material, ideally defined by fully fourfold coordination. Here, we show that a defect-free ('id…
Atomic cluster expansion potential for the Si-H system
Louise A. M. Rosset, Volker L. Deringer
The silicon-hydrogen system is of key interest for solar-cell devices, including both crystalline and amorphous modifications. Elemental amorphous Si is now well understood, but th…
Autonomous interpretation of atomistic scattering data
Andy S. Anker, John L. A. Gardner, Louise A. M. Rosset +2
Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories…
Distillation of atomistic foundation models across architectures and chemical domains
John L. A. Gardner, Daniel F. Thomas du Toit, Chiheb Ben Mahmoud +8
Machine-learned interatomic potentials have transformed computational research in the physical sciences. Recent atomistic `foundation' models have changed the field yet again: trai…
The structure and topology of an amorphous metal-organic framework
Thomas C. Nicholas, Daniel F. Thomas du Toit, Louise A. M. Rosset +3
Amorphous metal-organic frameworks are an important emerging materials class that combine the attractive physical properties of the amorphous state with the versatility of metal-or…
Graph-neural-network predictions of solid-state NMR parameters from spherical tensor decomposition
Chiheb Ben Mahmoud, Louise A. M. Rosset, Jonathan R. Yates +1
Nuclear magnetic resonance (NMR) is a powerful spectroscopic technique that is sensitive to the local atomic structure of matter. Computational predictions of NMR parameters can he…
Signatures of paracrystallinity in amorphous silicon
Louise A. M. Rosset, David A. Drabold, Volker L. Deringer
The structure of amorphous silicon (a-Si) has been studied for decades. The two main theories are based on a continuous random network and on a `paracrystalline' model, respectivel…