Publications of Wolfgang Lubitz
All genres
Journal Article (34)
2012
Journal Article
134 (51), pp. 20745 - 20755 (2012)
A Functional [NiFe]-Hydrogenase Model Compound That Undergoes Biologically Relevant Reversible Thiolate Protonation. Journal of the American Chemical Society
Journal Article
17 (12), pp. 1269 - 1281 (2012)
Computational study of the electronic structure and magnetic properties of the Ni–C state in [NiFe] hydrogenases including the second coordination sphere. Journal of Biological Inorganic Chemistry
Journal Article
51 (21), pp. 11787 - 11797 (2012)
Key Hydride Vibrational Modes in [NiFe] Hydrogenase Model Compounds Studied by Resonance Raman Spectroscopy and Density Functional Calculations. Inorganic Chemistry
Journal Article
134 (40), pp. 16619 - 16634 (2012)
Detection of the Water-Binding Sites of the Oxygen-Evolving Complex of Photosystem II Using W-Band 17O Electron–Electron Double Resonance-Detected NMR Spectroscopy. Journal of the American Chemical Society
Journal Article
51 (39), pp. 9935 - 9940 (2012)
Two Interconvertible Structures that Explain the Spectroscopic Properties of the Oxygen‐Evolving Complex of Photosystem II in the S2 State. Angewandte Chemie International Edition 2011
Journal Article
133 (49), pp. 19743 - 19757 (2011)
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
Journal Article
50 (17), pp. 8238 - 8251 (2011)
Electronic Structure of a Weakly Antiferromagnetically Coupled MnIIMnIII Model Relevant to Manganese Proteins: A Combined EPR, 55Mn-ENDOR, and DFT Study. Inorganic Chemistry 2008
Journal Article
363 (1494), pp. 1167 - 1177 (2008)
Focusing the view on nature's water-splitting catalyst. Philosophical Transactions of the Royal Society of London, Series B: Biological Sciences
Journal Article
47 (1), pp. 134 - 142 (2008)
A Systematic Density Functional Study of the Zero-Field Splitting in Mn(II) Coordination Compounds. Inorganic Chemistry 2005
Journal Article
10 (5), pp. 231 - 238 (2005)
Dimanganese catalase—spectroscopic parameters from broken-symmetry density functional theory of the superoxidized MnIII/MnIV state. Journal of Biological Inorganic Chemistry
Journal Article
33 (1), pp. 7 - 11 (2005)
EPR experiments to elucidate the structure of the ready and unready states of the [NiFe] hydrogenase of Desulfovibrio vulgaris Miyazaki F. Biochemical Society Transactions 2004
Journal Article
126 (8), pp. 2613 - 2622 (2004)
Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory: Application to a MnIII/MnIV Model Compound. Journal of the American Chemical Society
Journal Article
126 (10), pp. 3280 - 3290 (2004)
Hydrogen Bond Geometries from Electron Paramagnetic Resonance and Electron−Nuclear Double Resonance Parameters: Density Functional Study of Quinone Radical Anion−Solvent Interactions. Journal of the American Chemical Society
Journal Article
126 (7), pp. 2237 - 2246 (2004)
Electronic Structure of the Cysteine Thiyl Radical: A DFT and Correlated ab Initio Study. Journal of the American Chemical Society Book Chapter (1)
2014
Book Chapter
Oxygen‐evolving Photosystem II. In: Encyclopedia of Inorganic and Bioinorganic Chemistry (Eds. Scott, R. A.; Messerschmid, A.; Nicolet, Y.). John Wiley & Sons, Hoboken (2014)