Publications of Marius Retegan
All genres
Journal Article (17)
2017
Journal Article
139 (37), pp. 12968 - 12975 (2017)
Time-Resolved Electron Paramagnetic Resonance and Theoretical Investigations of Metal-Free Room-Temperature Triplet Emitters. Journal of the American Chemical Society
Journal Article
13 (7), pp. 3198 - 3207 (2017)
Multilevel Approaches within the Local Pair Natural Orbital Framework. Journal of Chemical Theory and Computation 2016
Journal Article
7 (22), pp. 4802 - 4808 (2016)
Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes. The Journal of Physical Chemistry Letters
Journal Article
7 (10), pp. 6463 - 6476 (2016)
Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications. Chemical Science
Journal Article
21 (4), pp. 491 - 499 (2016)
A realistic in silico model for structure/function studies of molybdenum–copper CO dehydrogenase. Journal of Biological Inorganic Chemistry
Journal Article
55 (2), pp. 488 - 501 (2016)
Spin State as a Marker for the Structural Evolution of Nature’s Water-Splitting Catalyst. Inorganic Chemistry
Journal Article
7 (1), pp. 72 - 84 (2016)
A five-coordinate Mn(IV) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding. Chemical Science 2015
Journal Article
137 (26), pp. 8644 - 8653 (2015)
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
Journal Article
6 (3), pp. 1676 - 1695 (2015)
Metal oxidation states in biological water splitting. Chemical Science 2014
Journal Article
19 (8), pp. 1287 - 1293 (2014)
The iron–sulfur core in Rieske proteins is not symmetric. Journal of Biological Inorganic Chemistry
Journal Article
53 (21), pp. 11785 - 11793 (2014)
A First-Principles Approach to the Calculation of the on-Site Zero-Field Splitting in Polynuclear Transition Metal Complexes. Inorganic Chemistry
Journal Article
345 (6198), pp. 804 - 808 (2014)
Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation. Science
Journal Article
16 (24), pp. 11877 - 11892 (2014)
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
Journal Article
16 (24), pp. 11901 - 11910 (2014)
The first tyrosyl radical intermediate formed in the S2–S3 transition of photosystem II. Physical Chemistry Chemical Physics 2013
Journal Article
9 (8), pp. 3832 - 3842 (2013)
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
Journal Article
15 (1), pp. 223 - 234 (2013)
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 2012
Journal Article
134 (48), pp. 19746 - 19757 (2012)
Azurin as a Protein Scaffold for a Low-coordinate Nonheme Iron Site with a Small-molecule Binding Pocket. Journal of the American Chemical Society Book Chapter (1)
2016
Book Chapter
371, pp. 23 - 48 (Eds. Tüysüz, H.; Chan, C. K.). Springer, Cham (2016)
Principles of Natural Photosynthesis. In: Topics in Current Chemistry 371-Solar Energy for Fuels, Vol.