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physics.chem-ph2025
Water structuring at stacked graphene interfaces unveiled by machine-learning molecular dynamics
Dianwei Hou, Yevhen Horbatenko, Stefan Ringe +1
The wettability of monolayer and multilayer graphene remains a topic of longstanding debate. Here, we combined first-principles molecular dynamics simulations accelerated with the…
physics.chem-ph2021
Implicit Solvation Methods for Catalysis at Electrified Interfaces
Stefan Ringe, Nicolas G. Hörmann, Harald Oberhofer +1
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polariza…