Beckwith, M. A., W. M. Ames, F. D. Vila, V. L. Krewald, D. A. Pantazis, C. Mantel, J. Pecaut, M. Gennari, C. Duboc, M.-N. Collomb, J. Yano, J. J. Rehr, F. Neese and S. DeBeer: How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II. In: Journal of the American Chemical Society 137, 40, 12815-12834 (2015).
doi: 10.1021/jacs.5b00783
Gerey, B., M. Gennari, E. Goure, J. Pecaut, A. Blackman, D. A. Pantazis, F. Neese, F. Molton, J. Fortage, C. Duboc and M.-N. Collomb: Calcium and heterometallic manganese-calcium complexes supported by tripodal pyridine-carboxylate ligands: structural, EPR and theoretical investigations. In: Dalton Transactions 44, 28, 12757-12770 (2015).
doi: 10.1039/c5dt01776a
Martin-Diaconescu, V., M. Gennari, B. Gerey, E. Tsui, J. Kanady, R. Tran, J. Pecaut, D. Maganas, V. L. Krewald, E. Goure, C. Duboc, J. Yano, T. Agapie, M.-N. Collomb and S. DeBeer: Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems. In: Inorganic Chemistry 54, 4, 1283-1292 (2015).
doi: 10.1021/ic501991e
Retegan, M., M.-N. Collomb, F. Neese and C. Duboc: A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit. In: Physical Chemistry Chemical Physics 15, 223-234 (2013).
doi: 10.1039/c2cp42955a
Römelt, M., M. A. Beckwith, C. Duboc, M.-N. Collomb, F. Neese and S. DeBeer: Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal-Ligand Interactions in Coordination Compounds. In: Inorganic Chemistry 51, 680-687 (2012).
doi: 10.1021/ic202229b
Beckwith, M. A., M. Römelt, M.-N. Collomb, C. DuBoc, T.-C. Weng, U. Bergmann, P. Glatzel, F. Neese and S. DeBeer: Manganese K ßX-ray Emission Spectroscopy As a Probe of Metal-Ligand Interactions. In: Inorganic Chemistry 50, 8397-8409 (2011).
doi: 10.1021/ic200970t
Gennari, M., M. Orio, J. Pecaut, E. Bothe, F. Neese, M.-N. Collomb and C. Duboc: Influence of Mixed Thiolate/Thioether versus Dithiolate Coordination on the Accessibility of the Uncommon +I and +III Oxidation States for the Nickel Ion: An Experimental and Computational Study. In: Inorganic Chemistry 50, 3707-3716 (2011).
doi: 10.1021/ic200063d
Gennari, M., M. Retegan, S. DeBeer, J. Pecaut, F. Neese, M.-N. Collomb and C. Duboc: Experimental and Computational Investigation of Thiolate Alkylation in NiII and ZnII Complexes: Role of the Metal on the Sulfur Nucleophilicity. In: Inorganic Chemistry 50, 10047-10055 (2011).
doi: 10.1021/ic200899w
Gennari, M., J. Pecaut, S. DeBeer, F. Neese, M.-N. Collomb and C. Duboc: A Fully Delocalized Mixed-Valence Bis-μ(Thiolato) Dicopper Complex: A Structural and Functional Model of the Biological CuA Center. In: Angewandte Chemie 123, 25, 5780-5784 (2011).
doi: 10.1002/ange.201100605
Duboc, C., D. Ganyushin, K. Sivalingam, M.-N. Collomb and F. Neese: Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches. In: Journal of Physical Chemistry A 114, 10750-10758 (2010).
doi: 10.1021/jp107823s
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