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...

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Detalles Bibliográficos
Autores principales: Ponomarev, I., Polcar, T., Nicolini, P.
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

Internet

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

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