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Showing 2021 · physics.chem-phShow all
3 papers · 2 filters
physics.chem-ph2021★ 12 cited
Rapid water diffusion at cryogenic temperatures through an inchworm-like mechanism
Wei Fang, Kastur M. Meyer auf der Heide, Christopher Zaum +2
Water diffusion across the surfaces of materials is of importance to disparate processes such as water purification, ice formation, and more. Despite reports of rapid water diffusi…
physics.chem-ph2021★ 10 cited
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…
physics.chem-ph2021★ 39 cited
Ab initio random structure searching for battery cathode materials
Ziheng Lu, Bonan Zhu, Benjamin W. B. Shires +2
Cathodes are critical components of rechargeable batteries. Conventionally, the search for cathode materials relies on experimental trial-and-error and a traversing of existing com…