Publikationen von Marius Retegan

Zeitschriftenartikel (17)

2017
Zeitschriftenartikel
Matsuoka, H.; Retegan, M.; Schmitt, L.; Höger, S.; Neese, F.; Schiemann, O.: Time-Resolved Electron Paramagnetic Resonance and Theoretical Investigations of Metal-Free Room-Temperature Triplet Emitters. Journal of the American Chemical Society 139 (37), S. 12968 - 12975 (2017)
Zeitschriftenartikel
Sparta, M.; Retegan, M.; Pinski, P.; Riplinger, C.; Becker, U.; Neese, F.: Multilevel Approaches within the Local Pair Natural Orbital Framework. Journal of Chemical Theory and Computation 13 (7), S. 3198 - 3207 (2017)
2016
Zeitschriftenartikel
Ratzke, W.; Schmitt, L.; Matsuoka, H.; Bannwarth, C.; Retegan, M.; Bange, S.; Klemm, P.; Neese, F.; Grimme, S.; Schiemann, O. et al.; Lupton, J. M.; Höger, S.: Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes. The Journal of Physical Chemistry Letters 7 (22), S. 4802 - 4808 (2016)
Zeitschriftenartikel
Retegan, M.; Pantazis, D. A.: Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications. Chemical Science 7 (10), S. 6463 - 6476 (2016)
Zeitschriftenartikel
Rokhsana, D.; Large, T. A. G.; Dienst, M. C.; Retegan, M.; Neese, F.: A realistic in silico model for structure/function studies of molybdenum–copper CO dehydrogenase. Journal of Biological Inorganic Chemistry 21 (4), S. 491 - 499 (2016)
Zeitschriftenartikel
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 55 (2), S. 488 - 501 (2016)
Zeitschriftenartikel
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 7 (1), S. 72 - 84 (2016)
2015
Zeitschriftenartikel
Gennari, M.; Brazzolotto, D.; Pécaut, J.; Cherrier, M. V.; Pollock, C. J.; DeBeer, S.; Retegan, M.; Pantazis, D. A.; Neese, F.; Rouzières, M. et al.; 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 137 (26), S. 8644 - 8653 (2015)
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 6 (3), S. 1676 - 1695 (2015)
2014
Zeitschriftenartikel
Ali, M. E.; Nair, N. N.; Retegan, M.; Neese, F.; Staemmler, V.; Marx, D.: The iron–sulfur core in Rieske proteins is not symmetric. Journal of Biological Inorganic Chemistry 19 (8), S. 1287 - 1293 (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 53 (21), S. 11785 - 11793 (2014)
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 345 (6198), S. 804 - 808 (2014)
Zeitschriftenartikel
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)
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 16 (24), S. 11901 - 11910 (2014)
2013
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 9 (8), S. 3832 - 3842 (2013)
Zeitschriftenartikel
Retegan, M.; Collomb, M.-N.; Neese, F.; Duboc, C.: A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit. Physical Chemistry Chemical Physics 15 (1), S. 223 - 234 (2013)
2012
Zeitschriftenartikel
McLaughlin, M. P.; Retegan, M.; Bill, E.; Payne, T. M.; Shafaat, H. S.; Peña, S.; Sudhamsu, J.; Ensign, A. A.; Crane, B. R.; Neese, F. et al.; Holland, P. L.: Azurin as a Protein Scaffold for a Low-coordinate Nonheme Iron Site with a Small-molecule Binding Pocket. Journal of the American Chemical Society 134 (48), S. 19746 - 19757 (2012)

Buchkapitel (1)

2016
Buchkapitel
Krewald, V.; Retegan, M.; Pantazis, D. A.: Principles of Natural Photosynthesis. In: Topics in Current Chemistry 371-Solar Energy for Fuels, Bd. 371, S. 23 - 48 (Hg. Tüysüz, H.; Chan, C. K.). Springer, Cham (2016)
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