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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...

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Publicat a:J Chem Inf Model
Autors principals: Moerman, Evgeny, Furman, David, Wales, David J.
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2021
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC8028049/
https://ncbi.nlm.nih.gov/pubmed/33617718
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c01292
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