Publications of Marius Retegan

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 2017, 139, 12968–12975.

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 2017, 13, 3198–3207.

Ratzke, W.; Schmitt, L.; Matsuoka, H.; Bannwarth, C.; Retegan, M.; Bange, S.; Klemm, P.; Neese, F.; Grimme, S.; Schiemann, O.; 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 2016, 7, 4802–4808.

Retegan, M.; Pantazis, D. A. Interaction of Methanol with the Oxygen-Evolving Complex: Atomistic Models, Channel Identification, Species Dependence, and Mechanistic Implications. Chemical Science 2016, 7, 6463–6476.

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 2016, 21, 491–499.

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.

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.

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.

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 2014, 19, 1287–1293.

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.

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.

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.

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.

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 2013, 15, 223–234.

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.; 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 2012, 134, 19746–19757.

Krewald, V.; Retegan, M.; Pantazis, D. A. Principles of Natural Photosynthesis; Tüysüz, H., Chan, C. K., Eds.; Tüysüz, H., Chan, C. K., Series Eds.; Topics in Current Chemistry 371-Solar Energy for Fuels; Springer: Cham, 2016; Vol. 371, pp 23–48.