Publications of Dimitrios A. Pantazis

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), pp. 804 - 808 (2014)

Pantazis, D. A.; Neese, F.: All‐electron basis sets for heavy elements. Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (4), pp. 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), pp. 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), pp. 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), pp. 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), pp. 3832 - 3842 (2013)

Cox, N.; Pantazis, D. A.; Neese, F.; Lubitz, W.: Biological Water Oxidation. Accounts of Chemical Research 46 (7), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 3635 - 3648 (2011)

Pantazis, D. A.; Neese, F.: All-Electron Scalar Relativistic Basis Sets for the Actinides. Journal of Chemical Theory and Computation 7 (3), pp. 677 - 684 (2011)

Neese, F.; Pantazis, D. A.: What is not required to make a single molecule magnet. Faraday Discussions 148, pp. 229 - 238 (2011)

Boulho, C.; Oulié, P.; Vendier, L.; Etienne, M.; Pimienta, V.; Locati, A.; Bessac, F.; Maseras, F.; Pantazis, D. A.; McGrady, J. E.: C−H Bond Activation of Benzene by Unsaturated η2-Cyclopropene and η2-Benzyne Complexes of Niobium. Journal of the American Chemical Society 132 (40), pp. 14239 - 14250 (2010)

Lassalle-Kaiser, B.; Hureau, C.; Pantazis, D. A.; Pushkar, Y.; Guillot, R.; Yachandra, V. K.; Yano, J.; Neese, F.; Anxolabéhère-Mallart, E.: Activation of a water molecule using a mononuclear Mn complex: from Mn-aquo, to Mn-hydroxo, to Mn-oxyl via charge compensation. Energy & Environmental Science 3 (7), pp. 924 - 938 (2010)