Publications of the MPI für Kohlenforschung

Altun, A.; Kumar, D.; Neese, F.; Thiel, W. Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450_Cam. The Journal of Physical Chemistry A 2008, 112, 12904–12910.

DeBeer George, S.; Petrenko, T.; Neese, F. Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A 2008, 112, 12936–12943.

Guihéry, N.; Robert, V.; Neese, F. Ab Initio Study of Intriguing Coordination Complexes: A Metal Field Theory Picture. The Journal of Physical Chemistry A 2008, 112, 12975–12979.

Araujo, J. C. S.; Zanchet, D.; Rinaldi, R.; Schuchardt, U.; Hori, C. E.; Fierro, J. L. G.; Bueno, J. M. C. The Effects of La₂O₃ on the Structural Properties of La₂O₃–Al₂O₃ Prepared by the Sol–Gel Method and on the Catalytic Performance of Pt/La₂O₃–Al₂O₃ Towards Steam Reforming and Partial Oxidation of Methane. Applied Catalysis B: Environmental 2008, 84, 552–562.

Lakomek, N.-A.; Lange, O. F.; Walter, K. F. A.; Farès, C.; Egger, D.; Lunkenheimer, P.; Meiler, J.; Grubmüller, H.; Becker, S.; de Groot, B. L.; Griesinger, C. Residual Dipolar Couplings as a Tool to Study Molecular Recognition of Ubiquitin. Biochemical Society Transactions 2008, 36, 1433–1437.

Schulze, P.; Ludwig, M.; Belder, D. Impact of Laser Excitation Intensity on Deep UV Fluorescence Detection in Microchip Electrophoresis. Electrophoresis 2008, 29, 4894–4899.

Zukerman, R.; Vradman, L.; Titelman, L.; Weidenthaler, C.; Landau, M. V.; Herskowitz, M. Effect of Silica Wall Microporosity on the State and Performance of TiO₂ Nanocrystals in SBA-15 Matrix. Microporous and Mesoporous Materials 2008, 116, 237–245.

Cheng, X.; Vellalath, S.; Goddard, R.; List, B. Direct Catalytic Asymmetric Synthesis of Cyclic Aminals from Aldehydes. Journal of the American Chemical Society 2008, 130, 15786–15787.

Ye, S.; Tuttle, T.; Bill, E.; Simkhovich, L.; Gross, Z.; Thiel, W.; Neese, F. The Electronic Structure of Iron Corroles: A Combined Experimental and Quantum Chemical Study. Chemistry – A European Journal 2008, 14, 10839–10851.

Sherry, B. D.; Fürstner, A. The Promise and Challenge of Iron-Catalyzed Cross Coupling. Accounts of Chemical Research 2008, 41, 1500–1511.

Schaack, B. B.; Schrader, W.; Schüth, F. Detection of Structural Elements of Different Zeolites in Nucleating Solutions by Electrospray Ionization Mass Spectrometry. Angewandte Chemie International Edition 2008, 47, 9092–9095.

Panda, S. K.; Schrader, W.; Andersson, J. T. Fourier Transform Ion Cyclotron Resonance Mass Spectrometry in the Speciation of High Molecular Weight Sulfur Heterocycles in Vacuum Gas Oils of Different Boiling Ranges. Analytical and Bioanalytical Chemistry 2008, 392, 839–848.

Tüysüz, H.; Liu, Y.; Weidenthaler, C.; Schüth, F. Pseudomorphic Transformation of Highly Ordered Mesoporous Co₃O₄ to CoO Via Reduction with Glycerol. Journal of the American Chemical Society 2008, 130, 14108–14110.

Mao, D. Y. L.; Neculai, D.; Downey, M.; Orlicky, S.; Haffani, Y. Z.; Ceccarelli, D. F.; Ho, J. S. L.; Szilard, R. K.; Zhang, W.; Ho, C. S.; Wan, L.; Farès, C.; Rumpel, S.; Kurinov , I.; Arrowsmith , C. H.; Durocher , D.; Sicheri , F. Atomic Structure of the KEOPS Complex: An Ancient Protein Kinase-Containing Molecular Machine. Molecular Cell 2008, 32, 259–275.

Martin, N. J. A.; Cheng, X.; List, B. Organocatalytic Asymmetric Transferhydrogenation of β-Nitroacrylates: Accessing β²-Amino Acids. Journal of the American Chemical Society 2008, 130, 13862–13863.

Buchgraber, P.; Snaddon, T. N.; Wirtz, C.; Mynott, R.; Goddard, R.; Fürstner, A. A Synthesis-Driven Structure Revision of Berkelic Acid Methyl Ester. Angewandte Chemie International Edition 2008, 47, 8450–8454.

Fürstner, A.; Schlecker, A. A Gold-Catalyzed Entry into the Sesquisabinene and Sesquithujene Families of Terpenoids and Formal Total Syntheses of Cedrene and Cedrol. Chemistry – A European Journal 2008, 14, 9181–9191.

Cho, K.-B.; Hirao, H.; Chen, H.; Carvajal, M.; Shimrit, C.; Derat, E.; Thiel, W.; Shaik, S. Compound I in Heme Thiolate Enzymes: A Comparative QM/MM Study. The Journal of Physical Chemistry 2008, 112, 13128–13138.

Fürstner, A.; Alcarazo, M.; Radkowski, K.; Lehmann, C. W. Carbenes Stabilized by Ylides: Pushing the Limits. Angewandte Chemie International Edition 2008, 47, 8302–8306.

Bejan, D.; Willner, H.; Ignatiev, N.; Lehmann, C. W. Synthesis and Characterization of Bis[bis(Pentafluoroethyl)Phosphinyl]Imides, M⁺N[(C₂F₅)₂P(O)]²⁻, M = H, Na, K, Cs, Ag, Me₄N. Inorganic Chemistry 2008, 47, 9085–9089.