Publications of Wolfgang Lubitz

Journal Article (34)

2012
Journal Article
Weber, K.; Krämer, T.; Shafaat, H. S.; Weyhermüller, T.; Bill, E.; van Gastel, M.; Neese, F.; Lubitz, W. A Functional [NiFe]-Hydrogenase Model Compound That Undergoes Biologically Relevant Reversible Thiolate Protonation. Journal of the American Chemical Society 2012, 134, 20745–20755.
Journal Article
Kampa, M.; Lubitz, W.; van Gastel, M.; Neese, F. 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 2012, 17, 1269–1281.
Journal Article
Shafaat, H. S.; Weber, K.; Petrenko, T.; Neese, F.; Lubitz, W. Key Hydride Vibrational Modes in [NiFe] Hydrogenase Model Compounds Studied by Resonance Raman Spectroscopy and Density Functional Calculations. Inorganic Chemistry 2012, 51, 11787–11797.
Journal Article
Rapatskiy, L.; Cox, N.; Savitsky, A.; Ames, W. M.; Sander, J.; Nowaczyk, M. M.; Rögner, M.; Boussac, A.; Neese, F.; Messinger, J.; Lubitz, W. 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 2012, 134, 16619–16634.
Journal Article
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.
2011
Journal Article
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.
Journal Article
Cox, N.; Ames, W.; Epel, B.; Kulik, L. V.; Rapatskiy, L.; Neese, F.; Messinger, J.; Wieghardt, K.; Lubitz, W. Electronic Structure of a Weakly Antiferromagnetically Coupled MnIIMnIII Model Relevant to Manganese Proteins: A Combined EPR, 55Mn-ENDOR, and DFT Study. Inorganic Chemistry 2011, 50, 8238–8251.
2008
Journal Article
Zein, S.; Kulik, L. V.; Yano, J.; Kern, J.; Pushkar, Y.; Zouni, A.; Yachandra, V. K.; Lubitz, W.; Neese, F.; Messinger, J. Focusing the View on Nature's Water-Splitting Catalyst. Philosophical Transactions of the Royal Society of London, Series B: Biological Sciences 2008, 363, 1167–1177.
Journal Article
Zein, S.; Duboc, C.; Lubitz, W.; Neese, F. A Systematic Density Functional Study of the Zero-Field Splitting in Mn(II) Coordination Compounds. Inorganic Chemistry 2008, 47, 134–142.
2005
Journal Article
Sinnecker, S.; Neese, F.; Lubitz, W. Dimanganese Catalase—Spectroscopic Parameters from Broken-Symmetry Density Functional Theory of the Superoxidized MnIII/MnIV State. Journal of Biological Inorganic Chemistry 2005, 10, 231–238.
Journal Article
van Gastel, M.; Fichtner, C.; Neese, F.; Lubitz, W. EPR Experiments to Elucidate the Structure of the Ready and Unready States of the [NiFe] Hydrogenase of Desulfovibrio Vulgaris Miyazaki F. Biochemical Society Transactions 2005, 33, 7–11.
2004
Journal Article
Sinnecker, S.; Neese, F.; Noodleman, L.; Lubitz, W. 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 2004, 126, 2613–2622.
Journal Article
Sinnecker, S.; Reijerse, E. J.; Neese, F.; Lubitz, W. 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 2004, 126, 3280–3290.
Journal Article
van Gastel, M.; Lubitz, W.; Lassmann, G.; Neese, F. Electronic Structure of the Cysteine Thiyl Radical:  A DFT and Correlated Ab Initio Study. Journal of the American Chemical Society 2004, 126, 2237–2246.

Book Chapter (1)

2014
Book Chapter
Pantazis, D. A.; Cox, N.; Lubitz, W.; Neese, F. Oxygen‐Evolving Photosystem II. In Encyclopedia of Inorganic and Bioinorganic Chemistry; Scott, R. A., Messerschmid, A., Nicolet, Y., Eds.; Scott, R. A., Messerschmid, A., Nicolet, Y., Series Eds.; John Wiley & Sons: Hoboken, 2014.
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