Cargando…

Development of ReaxFF Reactive Force Field for Aqueous Iron–Sulfur Clusters with Applications to Stability and Reactivity in Water

[Image: see text] Iron–sulfur clusters serve unique roles in biochemistry, geochemistry, and renewable energy technologies. However, a full theoretical understanding of their structures and properties is still lacking. To facilitate large-scale reactive molecular dynamics simulations of iron–sulfur...

Descripción completa

Detalles Bibliográficos
Autores principales: Moerman, Evgeny, Furman, David, Wales, David J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8028049/
https://www.ncbi.nlm.nih.gov/pubmed/33617718
http://dx.doi.org/10.1021/acs.jcim.0c01292