2 papers
physics.chem-ph2026
Atomistic Modeling for Electro-chemical Reactions
K. Doblhoff-Dier, B. Ballotta, L. Bonati +16
Computational modeling plays a central role in advancing our understanding of electro-chemical reactions and may thus guide the rational development of sustainable energy technolog…
cond-mat.mtrl-sci2026
Hydride formation and phase separation in palladium nanoparticles from a transferable atomic cluster expansion potential
Minaam Qamar, Apinya Ngoipala, Matous Mrovec +2
The palladium-hydrogen system is a prototype for hydrogen-metal interactions and underpins technologies such as hydrogen storage, catalysis and purification. Yet its nanoscale beha…