Cargando…
New Reactive Force Field for Simulations of MoS(2) Crystallization
[Image: see text] We present a new reactive force field (ReaxFF) parameter set for simulations of Mo–S structures. We compare our parameterization to the state-of-the-art ones in their performance against density functional theory (DFT) benchmarks and MoS(2) crystallization simulations. Our new forc...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9189924/ https://www.ncbi.nlm.nih.gov/pubmed/35712650 http://dx.doi.org/10.1021/acs.jpcc.2c01075 |