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Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron–Sulfur Clusters

[Image: see text] Characterizing the electronic structure of the iron–sulfur clusters in nitrogenase is necessary to understand their role in the nitrogen fixation process. One challenging task is to determine the protonation state of the intermediates in the nitrogen fixing cycle. Here, we use a di...

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Detalles Bibliográficos
Autores principales:	Zhai, Huanchen, Lee, Seunghoon, Cui, Zhi-Hao, Cao, Lili, Ryde, Ulf, Chan, Garnet Kin-Lic
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10694817/ https://www.ncbi.nlm.nih.gov/pubmed/37967028 http://dx.doi.org/10.1021/acs.jpca.3c06142

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