Scientific Publications

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 15 (48), pp. 20911 - 20920 (2013)

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 25 (24), pp. 4926 - 4935 (2013)

Sundararaju, B.; Fürstner, A.: A trans-Selective Hydroboration of Internal Alkynes. Angewandte Chemie International Edition 52 (52), pp. 14050 - 14054 (2013)

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 135 (50), pp. 18815 - 18823 (2013)

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 139, 234108, p. 234108 (2013)

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 52 (24), pp. 14428 - 14438 (2013)

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 9 (12), pp. 5211 - 5215 (2013)

Oliveira, M. T.; Luparia, M.; Audisio, D.; Maulide, N.: Dual Catalysis Becomes Diastereodivergent. Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker 52 (50), pp. 13149 - 13152 (2013)

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 52 (50), pp. 13228 - 13232 (2013)

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 47 (6), pp. 344 - 354 (2013)

Thiel, W.; Hummer, G.: Nobel 2013 Chemistry: Methods for computational chemistry. Nature 504 (7478), pp. 96 - 97 (2013)

Campbell, M. G.; Zheng, S.-L.; Ritter, T.: One-Dimensional Palladium Wires: Influence of Molecular Changes on Supramolecular Structure. Inorganic Chemistry 52 (23), pp. 13295 - 13297 (2013)

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 52 (49), pp. 13071 - 13075 (2013)

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 380, pp. 43 - 48 (2013)

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 308, pp. 341 - 351 (2013)

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 51 (12), pp. 775 - 787 (2013)

Yachmenev, A.; Polyak, I.; Thiel, W.: Theoretical rotation-vibration spectrum of thioformaldehyde. The Journal of Chemical Physics 139, pp. 204309/1 - 204309/14 (2013)

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 52 (48), pp. 12688 - 12691 (2013)

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 19 (48), pp. 16282 - 16294 (2013)

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 14 (17), pp. 2301 - 2309 (2013)