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Accurate 57Fe Mössbauer Parameters from General Gaussian Basis Sets.
J Chem Theory Comput. 2021 Dec 14;17(12):7724-7731. doi: 10.1021/acs.jctc.1c00722. Epub 2021 Nov 22.
J Chem Theory Comput. 2021.
PMID: 34806886
Free PMC article.
Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex?
Drosou M, Comas-Vilà G, Neese F, Salvador P, Pantazis DA.
Drosou M, et al. Among authors: comas vila g.
J Am Chem Soc. 2023 May 17;145(19):10604-10621. doi: 10.1021/jacs.3c00489. Epub 2023 May 3.
J Am Chem Soc. 2023.
PMID: 37137865
Free PMC article.
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Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?
Gimferrer M, Comas-Vilà G, Salvador P.
Gimferrer M, et al. Among authors: comas vila g.
Molecules. 2020 Jan 6;25(1):234. doi: 10.3390/molecules25010234.
Molecules. 2020.
PMID: 31935971
Free PMC article.
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