105 citations · 105 across the 3 of their papers we have counts for
3 papers
Suitability of ReaxFF potential for MD modelling of lithium across low and high temperatures
Predrag S. Krstic, Swarit Dwivedi, Adri C. T. van Duin +1
Modeling lithium's atomic-scale behavior is critical for its roles in plasma-facing fusion components and lithium-ion batteries, yet it remains challenging across phase regimes. Th…
Two-dimensional Indium Oxide at the Epitaxial Graphene/SiC Interface: Synthesis, Structure, Properties, and Devices
Furkan Turker, Bohan Xu, Chengye Dong +15
High-quality two-dimensional (2D) dielectrics are crucial for fabricating 2D/3D hybrid vertical electronic devices such as metal-oxide-semiconductor (MOS) based Schottky diodes and…
Global optimization of parameters in the reactive force field ReaxFF for SiOH
H. R. Larsson, A. C. T. van Duin, B. Hartke
We have used unbiased global optimization to fit a reactive force field to a given set of reference data. Specifically, we have employed genetic algorithms (GA) to fit ReaxFF to Si…