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 134 (51), S. 20745 - 20755 (2012)
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 17 (12), S. 1269 - 1281 (2012)
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 51 (21), S. 11787 - 11797 (2012)
Zeitschriftenartikel
Rapatskiy, L.; Cox, N.; Savitsky, A.; Ames, W. M.; Sander, J.; Nowaczyk, M. M.; Rögner, M.; Boussac, A.; Neese, F.; Messinger, J. et al.; 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 134 (40), S. 16619 - 16634 (2012)
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 51 (39), S. 9935 - 9940 (2012)
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 133 (49), S. 19743 - 19757 (2011)
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 50 (17), S. 8238 - 8251 (2011)
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 363 (1494), S. 1167 - 1177 (2008)
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 47 (1), S. 134 - 142 (2008)
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 10 (5), S. 231 - 238 (2005)
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 33 (1), S. 7 - 11 (2005)
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 126 (8), S. 2613 - 2622 (2004)
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 126 (10), S. 3280 - 3290 (2004)
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 126 (7), S. 2237 - 2246 (2004)

Buchkapitel (1)

2014
Buchkapitel
Pantazis, D. A.; Cox, N.; Lubitz, W.; Neese, F.: Oxygen‐evolving Photosystem II. In: Encyclopedia of Inorganic and Bioinorganic Chemistry (Hg. Scott, R. A.; Messerschmid, A.; Nicolet, Y.). John Wiley & Sons, Hoboken (2014)
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