Publications

Orio, M.; Pantazis, D. A.; Neese, F. Density Functional Theory. Photosynthesis Research 2009, 102, 443–453.

Baffert, C.; Orio, M.; Pantazis, D. A.; Duboc, C.; Blackman, A. G.; Blondin, G.; Neese, F.; Deronzier, A.; Collomb, M.-N. Trinuclear Terpyridine Frustrated Spin System with a Mn^IV₃O₄ Core: Synthesis, Physical Characterization, and Quantum Chemical Modeling of Its Magnetic Properties. Inorganic Chemistry 2009, 48, 10281–10288.

Pantazis, D. A.; Neese, F. All-Electron Scalar Relativistic Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation 2009, 5, 2229–2238.

Pantazis, D. A.; Orio, M.; Petrenko, T.; Zein, S.; Lubitz, W.; Messinger, J.; Neese, F. 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 2009, 11, 6788–6798.

Orio, M.; Pantazis, D. A.; Petrenko, T.; Neese, F. Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory. Inorganic Chemistry 2009, 48, 7251–7260.

Pantazis, D. A.; Orio, M.; Petrenko, T.; Zein, S.; Bill, E.; Lubitz, W.; Messinger, J.; Neese, F. 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 2009, 15, 5108–5123.