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The last 5 uploaded publications
Density functional theory
Maylis Orio, Dimitrios A. Pantazis, Frank Neese (2009). Density functional theory. Photosynthesis Research, 102(2-3), pp. 443-453, DOI: 10.1007/s11120-009-9404-8.
Article173 days agoX‐Ray Structures of Copper(II) and Nickel(II) Radical Salen Complexes: The Preference of Galactose Oxidase for Copper(II)
Maylis Orio, Olivier Jarjayes, Hussein Kanso, Christian Philouze, Frank Neese, Fabrice Thomas (2010). X‐Ray Structures of Copper(II) and Nickel(II) Radical Salen Complexes: The Preference of Galactose Oxidase for Copper(II). Angewandte Chemie International Edition, 49(29), pp. 4989-4992, DOI: 10.1002/anie.201001040.
Article168 days agoA 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.
Article168 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.
Article168 days agoMagnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory
Maylis Orio, Dimitrios A. Pantazis, Taras Petrenko, Frank Neese (2009). Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory. Inorganic Chemistry, 48(15), pp. 7251-7260, DOI: 10.1021/ic9005899.
Article168 days ago