Publikationen von Wolfgang Lubitz

Zeitschriftenartikel (34)

2012
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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
Zeitschriftenartikel
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.
Zeitschriftenartikel
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
Zeitschriftenartikel
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.
Zeitschriftenartikel
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
Zeitschriftenartikel
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.
Zeitschriftenartikel
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
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.

Buchkapitel (1)

2014
Buchkapitel
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., Hrsg.; Scott, R. A., Messerschmid, A., Nicolet, Y., Hrsg.; John Wiley & Sons: Hoboken, 2014.
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