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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...
Tallennettuna:
| Julkaisussa: | J Chem Inf Model |
|---|---|
| Päätekijät: | , , |
| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
American Chemical
Society
2021
|
| Linkit: | 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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