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Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron–Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco
[Image: see text] The open-shell electronic structure of iron–sulfur clusters presents considerable challenges to quantum chemistry, with the complex iron–molybdenum cofactor (FeMoco) of nitrogenase representing perhaps the ultimate challenge for either wavefunction or density functional theory. Whi...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908755/ https://www.ncbi.nlm.nih.gov/pubmed/35167749 http://dx.doi.org/10.1021/acs.jctc.1c00753 |