Publications of the MPI für Kohlenforschung

Lima, F. A.; Bjornsson, R.; Weyhermüller, T.; Chandrasekaran, P.; Glatzel, P.; Neese, F.; DeBeer, S. High-Resolution Molybdenum K-Edge X-Ray Absorption Spectroscopy Analyzed with Time-Dependent Density Functional Theory. Physical Chemistry Chemical Physics 2013, 15, 20911–20920.

Grewe, T.; Deng, X.; Weidenthaler, C.; Schüth, F.; Tüysüz, H. Design of Ordered Mesoporous Composite Materials and Their Electrocatalytic Activities for Water Oxidation. Chemistry of Materials 2013, 25, 4926–4935.

Sundararaju, B.; Fürstner, A. A Trans-Selective Hydroboration of Internal Alkynes. Angewandte Chemie International Edition 2013, 52, 14050–14054.

Carreras, J.; Gopakumar, G.; Gu, L.; Gimeno, A.; Linowski, P.; Petuškova, J.; Thiel, W.; Alcarazo, M. Polycationic Ligands in Gold Catalysis: Synthesis and Applications of Extremely π-Acidic Catalysts. Journal of the American Chemical Society 2013, 135, 18815–18823.

Götze, J. P.; Karasulu, B.; Thiel, W. Computing UV/Vis Spectra from the Adiabatic and Vertical Franck-Condon Schemes with the Use of Cartesian and Internal Coordinates. The Journal of Chemical Physics 2013, 139, 234108.

Kochem, A.; Thomas, F.; Jarjayes, O.; Gellon, G.; Philouze, C.; Weyhermüller, T.; Neese, F.; van Gastel, M. Structural and Spectroscopic Investigation of an Anilinosalen Cobalt Complex with Relevance to Hydrogen Production. Inorganic Chemistry 2013, 52, 14428–14438.

Gámez, J. A.; Yañez, M. [FAAF]⁻ (A = O, S, Se, Te) or How Electrostatic Interactions Influence the Nature of the Chemical Bond. Journal of Chemical Theory and Computation 2013, 9, 5211–5215.

Oliveira, M. T.; Luparia, M.; Audisio, D.; Maulide, N. Dual Catalysis Becomes Diastereodivergent. Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker 2013, 52, 13149–13152.

Schweitzer-Chaput, B.; Sud, A.; Pintér, Á.; Dehn, S.; Schulze, P.; Klussmann, M. Synergistic Effect of Ketone and Hydroperoxide in Brønsted Acid Catalyzed Oxidative Coupling Reactions. Angewandte Chemie International Edition 2013, 52, 13228–13232.

Leutzsch, M.; Roth, A.; Steinke, K.; Sicker, D.; Siehl, H.-U.; Schmid, M.; Zeller, K.-P.; Berger, S. Eine Boswelliasäure aus Weihrauch: Kein Blauer Dunst. Chemie in unserer Zeit 2013, 47, 344–354.

Thiel, W.; Hummer, G. Nobel 2013 Chemistry: Methods for Computational Chemistry. Nature 2013, 504, 96–97.

Campbell, M. G.; Zheng, S.-L.; Ritter, T. One-Dimensional Palladium Wires: Influence of Molecular Changes on Supramolecular Structure. Inorganic Chemistry 2013, 52, 13295–13297.

Sun, C.-L.; Fürstner, A. Formal Ring-Opening/Cross-Coupling Reactions of 2-Pyrones: Iron-Catalyzed Entry into Stereodefined Dienyl Carboxylates. Angewandte Chemie International Edition 2013, 52, 13071–13075.

Qiao, Y.; Hua, L.; Chen, J.; Theyssen, N.; Leitner, W.; Hou, Z. The Cooperative Role of Zwitterions and Phosphotungstate Anion in Epoxidation Reaction. Journal of Molecular Catalysis A: Chemical 2013, 380, 43–48.

Richter, F. H.; Meng, Y.; Klasen, T.; Sahraoui, L.; Schüth, F. Structural Mimicking of Inorganic Catalyst Supports with Polydivinylbenzene to Improve Performance in the Selective Aerobic Oxidation of Ethanol and Glycerol in Water. Journal of Catalysis 2013, 308, 341–351.

San Fabián, J.; García de la Vega, J. M.; Suardíaz, R.; Fernández-Oliva, M.; Pérez, C.; Crespo-Otero, R.; Contreras, R. H. Computational NMR Coupling Constants: Shifting and Scaling Factors for Evaluating ¹J_CH. Magnetic Resonance in Chemistry 2013, 51, 775–787.

Yachmenev, A.; Polyak, I.; Thiel, W. Theoretical Rotation-Vibration Spectrum of Thioformaldehyde. The Journal of Chemical Physics 2013, 139, 204309/1–204309/14.

Immohr, S.; Felderhoff, M.; Weidenthaler, C.; Schüth, F. An Orders-of-Magnitude Increase in the Rate of the Solid-Catalyzed CO Oxidation by In Situ Ball Milling. Angewandte Chemie International Edition 2013, 52, 12688–12691.

Loerbroks, C.; Rinaldi, R.; Thiel, W. The Electronic Nature of the 1,4-β-Glycosidic Bond and Its Chemical Environment: DFT Insights into Cellulose Chemistry. Chemistry - A European Journal 2013, 19, 16282–16294.

Parra, L. P.; Agudo Torres, R.; Reetz, M. T. Directed Evolution by Using Iterative Saturation Mutagenesis Based on Multiresidue Sites. ChemBioChem: A European Journal of Chemical Biology 2013, 14, 2301–2309.