Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials. - Ryan Stocks; Jorge L. Galvez Vallejo; Fiona C. Y. Yu; Calum Snowdon; Elise Palethorpe; Jakub Kurzak; Dmytro Bykov; Giuseppe M. J. Barca (SC, 2024)

Automatic molecular fragmentation by evolutionary optimisation. - Fiona C. Y. Yu; Jorge L. Galvez Vallejo; Giuseppe M. J. Barca (J. Cheminformatics, 2024)