Publikationen von Dimitrios A. Pantazis

Krewald, V.; Retegan, M.; Neese, F.; Lubitz, W.; Pantazis, D. A.; Cox, N. Spin State as a Marker for the Structural Evolution of Nature’s Water-Splitting Catalyst. Inorganic Chemistry 2016, 55, 488–501.

Retegan, M.; Krewald, V.; Mamedov, F.; Neese, F.; Lubitz, W.; Cox, N.; Pantazis, D. A. A five-coordinate Mn(IV) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding. Chemical Science 2016, 7, 72–84.

Krewald, V.; Neese, F.; Pantazis, D. A. Resolving the Manganese Oxidation States in the Oxygen‐evolving Catalyst of Natural Photosynthesis. Israel Journal of Chemistry 2015, 55, 1219–1232.

Rapatskiy, L.; Ames, W. M.; Pérez-Navarro, M.; Savitsky, A.; Griese, J. J.; Weyhermüller, T.; Shafaat, H. S.; Högbom, M.; Neese, F.; Pantazis, D. A.; Cox, N. Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency ¹⁷O-Hyperfine EPR Spectroscopies and Density Functional Theory. The Journal of Physical Chemistry B 2015, 119, 13904–13921.

Beckwith, M. A.; Ames, W.; Vila, F. D.; Krewald, V.; Pantazis, D. A.; Mantel, C.; Pécaut, J.; Gennari, M.; Duboc, C.; Collomb, M.-N.; Yano, J.; Rehr, J. J.; Neese, F.; DeBeer, S. How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II. Journal of the American Chemical Society 2015, 137, 12815–12834.

Gerey, B.; Gennari, M.; Gouré, E.; Pécaut, J.; Blackman, A.; Pantazis, D. A.; Neese, F.; Molton, F.; Fortage, J.; Duboc, C.; Collomb, M.-N. Calcium and heterometallic manganese–calcium complexes supported by tripodal pyridine-carboxylate ligands: structural, EPR and theoretical investigations. Dalton Transactions 2015, 44, 12757–12770.

Gennari, M.; Brazzolotto, D.; Pécaut, J.; Cherrier, M. V.; Pollock, C. J.; DeBeer, S.; Retegan, M.; Pantazis, D. A.; Neese, F.; Rouzières, M.; Clérac, R.; Duboc, C. Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol. Journal of the American Chemical Society 2015, 137, 8644–8653.

Cox, N.; Pantazis, D. A.; Neese, F.; Lubitz, W. Artificial photosynthesis: understanding water splitting in nature. Interface Focus 2015, 5, 20150009.

Krewald, V.; Retegan, M.; Cox, N.; Messinger, J.; Lubitz, W.; DeBeer, S.; Neese, F.; Pantazis, D. A. Metal oxidation states in biological water splitting. Chemical Science 2015, 6, 1676–1695.

Retegan, M.; Cox, N.; Pantazis, D. A.; Neese, F. A First-Principles Approach to the Calculation of the on-Site Zero-Field Splitting in Polynuclear Transition Metal Complexes. Inorganic Chemistry 2014, 53, 11785–11793.

Shafaat, H. S.; Griese, J. J.; Pantazis, D. A.; Roos, K.; Andersson, C. S.; Popović-Bijelić, A.; Gräslund, A.; Siegbahn, P. E. M.; Neese, F.; Lubitz, W.; Högbom, M.; Cox, N. Electronic Structural Flexibility of Heterobimetallic Mn/Fe Cofactors: R2lox and R2c Proteins. Journal of the American Chemical Society 2014, 136, 13399–13409.

Cox, N.; Retegan, M.; Neese, F.; Pantazis, D. A.; Boussac, A.; Lubitz, W. Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation. Science 2014, 345, 804–808.

Pantazis, D. A.; Neese, F. All‐electron basis sets for heavy elements. Wiley Interdisciplinary Reviews: Computational Molecular Science 2014, 4, 363–374.

Lohmiller, T.; Krewald, V.; Pérez Navarro, M.; Retegan, M.; Rapatskiy, L.; Nowaczyk, M. M.; Boussac, A.; Neese, F.; Lubitz, W.; Pantazis, D. A.; Cox, N. Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S₂ state: a combined EPR and DFT study. Physical Chemistry Chemical Physics 2014, 16, 11877–11892.

Retegan, M.; Cox, N.; Lubitz, W.; Neese, F.; Pantazis, D. A. The first tyrosyl radical intermediate formed in the S₂–S₃ transition of photosystem II. Physical Chemistry Chemical Physics 2014, 16, 11901–11910.

Pérez Navarro, M.; Ames, W. M.; Nilsson , H.; Lohmiller, T.; Pantazis, D. A.; Rapatskiy, L.; Nowaczyk, M. M.; Neese, F.; Boussac, A.; Messinger, J.; Lubitz, W.; Cox, N. Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge (μ-oxo) of the manganese tetramer. Proceedings of the National Academy of Sciences of the United States of America 2013, 110, 15561–15566.

Retegan, M.; Neese, F.; Pantazis, D. A. Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II. Journal of Chemical Theory and Computation 2013, 9, 3832–3842.

Cox, N.; Pantazis, D. A.; Neese, F.; Lubitz, W. Biological Water Oxidation. Accounts of Chemical Research 2013, 46, 1588–1596.

Krewald, V.; Neese, F.; Pantazis, D. A. On the Magnetic and Spectroscopic Properties of High-Valent Mn₃CaO₄ Cubanes as Structural Units of Natural and Artificial Water-Oxidizing Catalysts. Journal of the American Chemical Society 2013, 135, 5726–5739.

Pantazis, D. A.; Neese, F. All-electron scalar relativistic basis sets for the 6p elements. Theoretical Chemistry Accounts 2012, 131, 1292.