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 Chemistry2012, 17, 1269–1281.
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 Chemistry2012, 51, 11787–11797.
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 Society2012, 134, 16619–16634.
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 Edition2012, 51, 9935–9940.
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 Society2011, 133, 19743–19757.
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 Sciences2008, 363, 1167–1177.
Zein, S.; Duboc, C.; Lubitz, W.; Neese, F. A Systematic Density Functional Study of the Zero-Field Splitting in Mn(II) Coordination Compounds. Inorganic Chemistry2008, 47, 134–142.
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 Chemistry2005, 10, 231–238.
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 Transactions2005, 33, 7–11.
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 Society2004, 126, 2613–2622.
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 Society2004, 126, 3280–3290.
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 Society2004, 126, 2237–2246.
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.
Dr. Dimitrios Pantazis, Gruppenleiter am MPI für Kohlenforschung in der Abteilung für molekulare Theorie und Spektroskopie, ist zum Vizepräsidenten der QBIC Society gewählt worden.
Mit Hilfe von Multiskalen-Simulationsmethoden und modernsten quantenchemischen Berechnungen untersuchten Dr. Dimitrios Pantazis und seine Gruppe, wie die Energie des Sonnenlichts in den Elektronenfluss umgewandelt wird, der chemische Reaktionen antreibt.