Publikationen von Dimitrios A. Pantazis

Zeitschriftenartikel (133)

2015
Zeitschriftenartikel
Cox, N.; Pantazis, D. A.; Neese, F.; Lubitz, W. Artificial photosynthesis: understanding water splitting in nature. Interface Focus 2015, 5, 20150009.
Zeitschriftenartikel
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.
2014
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Pantazis, D. A.; Neese, F. All‐electron basis sets for heavy elements. Wiley Interdisciplinary Reviews: Computational Molecular Science 2014, 4, 363–374.
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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.
Zeitschriftenartikel
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.
2013
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Cox, N.; Pantazis, D. A.; Neese, F.; Lubitz, W. Biological Water Oxidation. Accounts of Chemical Research 2013, 46, 1588–1596.
Zeitschriftenartikel
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.
2012
Zeitschriftenartikel
Pantazis, D. A.; Neese, F. All-electron scalar relativistic basis sets for the 6p elements. Theoretical Chemistry Accounts 2012, 131, 1292.
Zeitschriftenartikel
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 2012, 51, 9935–9940.
Zeitschriftenartikel
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 2012, 8, 2630–2645.
2011
Zeitschriftenartikel
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 2011, 133, 19743–19757.
Zeitschriftenartikel
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 2011, 30, 6458–6465.
Zeitschriftenartikel
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 2011, 50, 7460–7477.
Zeitschriftenartikel
Su, J.-H.; Cox, N.; Ames, W.; Pantazis, D. A.; Rapatskiy, L.; Lohmiller, T.; Kulik, L. V.; Dorlet, P.; Rutherford, A. W.; Neese, F.; 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 2011, 1807, 829–840.
Zeitschriftenartikel
Cox, N.; Rapatskiy, L.; Su, J.-H.; Pantazis, D. A.; Sugiura, M.; Kulik, L.; Dorlet, P.; Rutherford, A. W.; Neese, F.; Boussac, A.; 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 2011, 133, 3635–3648.
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