Publikationen / Publications



  • Weber, K., Krämer, T., Shafaat, H.S., Weyhermüller, T., Bill, E., van Gastel, M., Neese, F., Lubitz, W. (2012). A Functional [NiFe]-Hydrogenase Model Compound That Undergoes Biologically Relevant Reversible Thiolate Protonation Journal of the American Chemical Society 134(51), 20745-20755.
  • Petrenko, T., Neese, F. (2012). Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model Journal of Chemical Physics 137(23), 234107.
  • Kampa, M., Lubitz, W., van Gastel, M., Neese, F. (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 17(8), 1269-1281.
  • Shafaat, H.S., Weber, K., Petrenko, T., Neese, F., Lubitz, W. (2012). Key Hydride Vibrational Modes in [NiFe] Hydrogenase Model Compounds Studied by Resonance Raman Spectroscopy and Density Functional Calculations Inorganic Chemistry 51(21), 11787-11797.
  • Pantazis, D.A., Neese, F. (2012). All-electron scalar relativistic basis sets for the 6p elements Theoretical Chemistry Accounts 131(11), 1292.
  • Kammler, L., van Gastel, M. (2012). Electronic Structure of the Lowest Triplet State of Flavin Mononucleotide Journal of Physical Chemistry A 116(41), 10090-10098.
  • Rapatskiy, L., Cox, N., Savitsky, A., Ames, W.M., Sander, J., Nowaczyk, M.M., Rögner, M., Boussac, A., Neese, F., Messinger, J., Lubitz, W. (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 134(40), 16619-16634.
  • England, J., Scarborough, C.C., Weyhermüller, T., Sproules, S., Wieghardt, K. (2012). Electronic Structures of the Electron Transfer Series [M(bpy)3]n, [M(tpy)2]n, and [Fe(tbpy)3]n (M = Fe, Ru; n=3+, 2+, 1+, 0, 1-): A Mössbauer Spectroscopic and DFT Study European Journal of Inorganic Chemistry 2012(29), 4605-4621.
  • He, C.M., Ogata, H., Knipp, M. (2012). Insertion of an H-Bonding Residue into the Distal Pocket of the Ferriheme Protein Nitrophorin 4: Effect on Nitrite−Iron Coordination and Nitrite Disproportionation Chemistry & Biodiversity 9(9), 1761-1775.
  • Kettner, M., Schneider, W.B., Auer, A.A. (2012). Computational Study of Pt/Co Core-Shell Nanoparticles: Segregation, Adsorbates and Catalyst Activity Journal of Physical Chemistry C 116(29), 15432-15438.
  • Pantazis, D.A., Ames, W., Cox, N., Lubitz, W., Neese, F. (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 51(39), 9935-9940.
  • Adamska, A., Silakov, A., Lambertz, C., Rüdiger, O., Happe, T., Reijerse, E., Lubitz, W. (2012). Identification and Characterization of the "Super-Reduced" State of the H-Cluster in [FeFe] Hydrogenase: A New Building Block for the Catalytic Cycle? Angewandte Chemie International Edition 51(46), 11458-11462.
  • Maekawa, M., Römelt, M., Daniliuc, C.G., Jones, P.G., White, P.S., Neese, F., Walter, M.D. (2012). Reactivity studies on [Cp'MnX(thf)]2: manganese amide and polyhydride synthesis Chemical Science 3(10), 2972-2979.
  • Dugan, T.R., Bill, E., MacLeod, K.C., Christian, G.J., Cowley, R.E., Brennessel, W.W., Ye, S., Neese, F., Holland, P.L. (2012). Reversible C−C Bond Formation between Redox-Active Pyridine Ligands in Iron Complexes Journal of the American Chemical Society 134(50), 20352-20364.
  • McLaughlin, M.P., Retegan, M., Bill, E., Payne, T.M., Shafaat, H.S., Pena, S., Sudhamsu, J., Ensign, A.A., Crane, B.R., Neese, F., Holland, P.L. (2012). Azurin as a Protein Scaffold for a Low-coordinate Nonheme Iron Site with a Small-molecule Binding Pocket Journal of the American Chemical Society 134(48), 19746-19757.
  • Braslavsky, S.E., Holzwarth, A.R. (2012). Role of Carotenoids in Photosystem II (PSII) Reaction Centers International Journal of Thermophysics 33, 2021-2025.
  • Argirevic, T., Riplinger, C., Stubbe, J., Neese, F., Bennati, M. (2012). ENDOR Spectroscopy and DFT Calculations: Evidence for the Hydrogen-Bond Network Within α2 in the PCET of E. coli Ribonucleotide Reductase Journal of the American Chemical Society 134(42), 17661-17670.
  • Darmon, J.M., Stieber, S.C.E., Sylvester, K.T., Fernandez, I., Lobkovsky, E., Semproni, S.P., Bill, E., Wieghardt, K., DeBeer, S., Chirik, P.J. (2012). Oxidative Addition of Carbon−Carbon Bonds with a Redox-Active Bis(imino)pyridine Iron Complex Journal of the American Chemical Society 134(41), 17125-17137.
  • Hsieh, C.-H., Erdem, Ö.F., Harman, S.D., Singleton, M.L., Reijerse, E., Lubitz, W., Popescu, C.V., Reibenspies, J.H., Brothers, S.M., Hall, M.B., Darensbourg, M.Y. (2012). Structural and Spectroscopic Features of Mixed Valent FeIIFeI Complexes and Factors Related to the Rotated Configuration of Diiron Hydrogenase Journal of the American Chemical Society 134(31), 13089-13102.
  • Karnahl, M., Tschierlei, S., Erdem, Ö.F., Pullen, S., Santoni, M.P., Reijerse, E.J., Lubitz, W., Ott, S. (2012). Mixed-valence [FeIFeII] hydrogenase active site model complexes stabilized by a bidentate carborane bis-phosphine ligand Dalton Transactions 41(40), 12468-12477.
  • Atanasov, M., Comba, P., Helmle, S., Müller, D., Neese, F. (2012). Zero-Field Splitting in a Series of Structurally Related Mononuclear NiII-Bispidine Complexes Inorganic Chemistry 51(22), 12324-12335.
  • Auer, A.A., Richter, A., Berezkin, A.V., Guseva, D.V., Spange, S. (2012). Theoretical Study of Twin Polymerization-From Chemical Reactivity to Structure Formation Macromolecular Theory and Simulations 21(9), 615-628.
  • Atanasov, M., Comba, P., Helmle, S. (2012). Cyanide-Bridged FeIII-CuII Complexes: Jahn-Teller Isomerism and Its Influence on the Magnetic Properties Inorganic Chemistry 51(17), 9357-9368.
  • Tretyakov, E.V., Tolstikov, S.E., Suvorova, A.O., Polushkin, A.V., Romanenko, G.V., Bogomyakov, A.S., Veber, S.L., Fedin, M.V., Stass, D.V., Reijerse, E., Lubitz, W., Zueva, E.M., Ovcharenko, V.I. (2012). Crucial Role of Paramagnetic Ligands for Magnetostructural Anomalies in "Breathing Crystals" Inorganic Chemistry 51(17), 9385-9394.
  • Silakov, A., Olsen, M.T., Sproules, S., Reijerse, E.J., Rauchfuss, T.B., Lubitz, W. (2012). EPR/ENDOR, Mössbauer, and Quantum-Chemical Investigations of Diiron Complexes Mimicking the Active Oxidized State of [FeFe] Hydrogenase Inorganic Chemistry 51(15), 8617-8628.
  • Flores, M., Okamura, M.Y., Niklas, J., Pandelia, M.E., Lubitz, W. (2012). Pulse Q-Band EPR and ENDOR Spectroscopies of the Photochemically Generated Monoprotonated Benzosemiquinone Radical in Frozen Alcoholic Solution Journal of Physical Chemistry B 116(30), 8890-8900.
  • Kropp, H., King, A.E., Khusniyarov, M.M., Heinemann, F.W., Lancaster, K.M., DeBeer, S., Bill, E., Meyer, K. (2012). Manganese Nitride Complexes in Oxidation States III, IV, and V: Synthesis and Electronic Structure Journal of the American Chemical Society 134(37), 15538-15544.

Book Chapters

  • DeBeer, S., van Gastel, M., Bill, E., Ye, S., Petrenko, T., Pantazis, D.A., Neese, F. (2012). Challenges in Molecular Energy Research Chemical Energy Storage 353-378.