88 citations · 92 across the 5 of their papers we have counts for
3 papers · 1 filter
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…
A nonlocal and nonlinear implicit electrolyte model for plane wave density functional theory
S M Rezwanul Islam, Foroogh Khezeli, Stefan Ringe +1
We have developed and implemented an implicit electrolyte model in the Vienna Ab initio Simulation Package (VASP) that includes nonlinear dielectric and ionic responses as well as…
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…