Publikationen von Dimitrios A. Pantazis

Cox, N.; Pantazis, D. A.; Neese, F.; Lubitz, W.: Artificial photosynthesis: understanding water splitting in nature. Interface Focus 5 (3), 20150009 (2015)

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 6 (3), S. 1676 - 1695 (2015)

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 53 (21), S. 11785 - 11793 (2014)

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. et al.; Högbom, M.; Cox, N.: Electronic Structural Flexibility of Heterobimetallic Mn/Fe Cofactors: R2lox and R2c Proteins. Journal of the American Chemical Society 136 (38), S. 13399 - 13409 (2014)

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 345 (6198), S. 804 - 808 (2014)

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

Lohmiller, T.; Krewald, V.; Pérez Navarro, M.; Retegan, M.; Rapatskiy, L.; Nowaczyk, M. M.; Boussac, A.; Neese, F.; Lubitz, W.; Pantazis, D. A. et al.; 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 16 (24), S. 11877 - 11892 (2014)

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 16 (24), S. 11901 - 11910 (2014)

Pérez Navarro, M.; Ames, W. M.; Nilsson , H.; Lohmiller, T.; Pantazis, D. A.; Rapatskiy, L.; Nowaczyk, M. M.; Neese, F.; Boussac, A.; Messinger, J. et al.; 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 110 (39), S. 15561 - 15566 (2013)

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 9 (8), S. 3832 - 3842 (2013)

Cox, N.; Pantazis, D. A.; Neese, F.; Lubitz, W.: Biological Water Oxidation. Accounts of Chemical Research 46 (7), S. 1588 - 1596 (2013)

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 135 (15), S. 5726 - 5739 (2013)

Pantazis, D. A.; Neese, F.: All-electron scalar relativistic basis sets for the 6p elements. Theoretical Chemistry Accounts 131 (11), 1292 (2012)

Pantazis, D. A.; Ames, W.; Cox, N.; Lubitz, W.; Neese, F.: Two Interconvertible Structures that Explain the Spectroscopic Properties of the Oxygen‐Evolving Complex of Photosystem II in the S₂ State. Angewandte Chemie International Edition 51 (39), S. 9935 - 9940 (2012)

Sameera, W. M. C.; Pantazis, D. A.: A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides. Journal of Chemical Theory and Computation 8 (8), S. 2630 - 2645 (2012)

Ames, W.; Pantazis, D. A.; Krewald, V.; Cox, N.; Messinger, J.; Lubitz, W.; Neese, F.: Theoretical Evaluation of Structural Models of the S₂ State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions. Journal of the American Chemical Society 133 (49), S. 19743 - 19757 (2011)

Hoyle, M.-A. M.; Pantazis, D. A.; Burton, H. M.; McDonald, R.; Rosenberg, L.: Benzonitrile Adducts of Terminal Diarylphosphido Complexes: Preparative Sources of “Ru═PR₂”. Organometallics 30 (23), S. 6458 - 6465 (2011)

Atanasov, M.; Ganyushin, D.; Pantazis, D. A.; Sivalingam, K.; Neese, F.: Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes. Inorganic Chemistry 50 (16), S. 7460 - 7477 (2011)

Su, J.-H.; Cox, N.; Ames, W.; Pantazis, D. A.; Rapatskiy, L.; Lohmiller, T.; Kulik, L. V.; Dorlet, P.; Rutherford, A. W.; Neese, F. et al.; Boussac, A.; Lubitz, W.; Messinger, J.: The electronic structures of the S₂ states of the oxygen-evolving complexes of photosystem II in plants and cyanobacteria in the presence and absence of methanol. Biochimica et Biophysica Acta, Bioenergetics 1807 (7), S. 829 - 840 (2011)

Cox, N.; Rapatskiy, L.; Su, J.-H.; Pantazis, D. A.; Sugiura, M.; Kulik, L.; Dorlet, P.; Rutherford, A. W.; Neese, F.; Boussac, A. et al.; Lubitz, W.; Messinger, J.: Effect of Ca²⁺/Sr²⁺ Substitution on the Electronic Structure of the Oxygen-Evolving Complex of Photosystem II: A Combined Multifrequency EPR, ⁵⁵Mn-ENDOR, and DFT Study of the S₂ State. Journal of the American Chemical Society 133 (10), S. 3635 - 3648 (2011)