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Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches
Carole Duboc, Dmitry Ganyushin, Kantharuban Sivalingam, Marie‐Noëlle Collomb, Frank Neese (2010). Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches. The Journal of Physical Chemistry A, 114(39), pp. 10750-10758, DOI: 10.1021/jp107823s.
Article169 days agoManganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds
Michael Roemelt, Martha A. Beckwith, Carole Duboc, Marie‐Noëlle Collomb, Frank Neese, Serena DeBeer (2011). Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds. Inorganic Chemistry, 51(1), pp. 680-687, DOI: 10.1021/ic202229b.
Article169 days agoManganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions
Martha A. Beckwith, Michael Roemelt, Marie‐Noëlle Collomb, Carole Duboc, Tsu‐Chien Weng, Uwe Bergmann, Pieter Glatzel, Frank Neese, Serena DeBeer (2011). Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions. Inorganic Chemistry, 50(17), pp. 8397-8409, DOI: 10.1021/ic200970t.
Article169 days agoA Systematic Density Functional Study of the Zero-Field Splitting in Mn(II) Coordination Compounds
Sharif Hussein Sharif Zein, Carole Duboc, Wolfgang Lubitz, Frank Neese (2007). A Systematic Density Functional Study of the Zero-Field Splitting in Mn(II) Coordination Compounds. Inorganic Chemistry, 47(1), pp. 134-142, DOI: 10.1021/ic701293n.
Article169 days agoOrigin of the Zero-Field Splitting in Mononuclear Octahedral Dihalide Mn<sup>II</sup> Complexes: An Investigation by Multifrequency High-Field Electron Paramagnetic Resonance and Density Functional Theory
Carole Duboc, T. Phoeung, Sharif Hussein Sharif Zein, Jacques Pécaut, Marie‐Noëlle Collomb, Frank Neese (2007). Origin of the Zero-Field Splitting in Mononuclear Octahedral Dihalide Mn<sup>II</sup> Complexes: An Investigation by Multifrequency High-Field Electron Paramagnetic Resonance and Density Functional Theory. Inorganic Chemistry, 46(12), pp. 4905-4916, DOI: 10.1021/ic062384l.
Article169 days ago