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Periodic Trends in Adsorption Energies Around Single-Atom Alloy Active Sites
Julia Schumann, Yutian Bao, Ryan T. Hannagan +3
Single-Atom Alloys (SAAs) are a special class of alloy surface catalysts that offer well defined, isolated active sites in a more inert metal host. The dopant sites are generally a…
Machine learning potentials for complex aqueous systems made simple
Christoph Schran, Fabian L. Thiemann, Patrick Rowe +3
Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as soli…
Microscopic kinetics pathway of salt crystallization in graphene nanocapillaries
Lifen Wang, Ji Chen, Stephen J. Cox +7
The fundamental understanding of crystallization, in terms of microscopic kinetic and thermodynamic details, remains a key challenge in the physical sciences. Here, by using in sit…