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A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition‐Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem II
Dimitrios A. Pantazis, Maylis Orio, Taras Petrenko, Sharif Hussein Sharif Zein, Eckhard Bill, Wolfgang Lubitz, Johannes Messinger, Frank Neese (2009). A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition‐Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem II. Chemistry - A European Journal, 15(20), pp. 5108-5123, DOI: 10.1002/chem.200802456.
Article169 days agoStructure of the oxygen-evolving complex of photosystem II: information on the S2 state through quantum chemical calculation of its magnetic properties
Dimitrios A. Pantazis, Maylis Orio, Taras Petrenko, Sharif Hussein Sharif Zein, Wolfgang Lubitz, Johannes Messinger, Frank Neese (2009). Structure of the oxygen-evolving complex of photosystem II: information on the S2 state through quantum chemical calculation of its magnetic properties. Physical Chemistry Chemical Physics, 11(31), pp. 6788-6788, DOI: 10.1039/b907038a.
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 agoAb Initio and Coupled-Perturbed Density Functional Theory Estimation of Zero-Field Splittings in Mn<sup>II</sup> Transition Metal Complexes
Sharif Hussein Sharif Zein, Frank Neese (2008). Ab Initio and Coupled-Perturbed Density Functional Theory Estimation of Zero-Field Splittings in Mn<sup>II</sup> Transition Metal Complexes. The Journal of Physical Chemistry A, 112(34), pp. 7976-7983, DOI: 10.1021/jp804062a.
Article169 days ago