Goossen, L. J.; Koley, D.; Hermann, H. L.; Thiel, W. Palladium Monophosphine Intermediates in Catalytic Cross-Coupling Reactions: A DFT Study. Organometallics 2006, 25, 54–67.

Graf, M.; Angermund, K.; Fink, G.; Thiel, W.; Jensen, V. R. Site Epimerization in Ansa-Zirconocene Polymerization Catalysts. Journal of Organometallic Chemistry 2006, 691, 4367–4378.

Guo, H.-C.; Ma, J.-A. Catalytic Asymmetric Tandem Transformations Triggered by Conjugate Additions. Angewandte Chemie-International Edition 2006, 45, 354–366.

Guo, H.-C.; Ma, J.-A. Katalytische Asymmetrische Tandemumwandlungen mit einer Konjugierten Addition als Einleitendem Schritt. Angewandte Chemie 2006, 118, 362–375.

Guo, Y. Z.; Meyer-Zaika, W.; Muhler, M.; Vukojevic, S.; Epple, M. Cu/Zn/Al Xerogels and Aerogels Prepared by a Sol-Gel Reaction as Catalysts for Methanol Synthesis. European Journal of Inorganic Chemistry 2006, 4774–4781.

Haenel, M. W. 80 Jahre Fischer-Tropsch-Synthese. Renaissance eines Klassikers der Kohleverflüssigung. Erdöl Erdgas Kohle 2006, 122, 78–80.

Haenel, M. W.; Narangerel, J.; Richter, U.-B.; Rufińska, A. The First Liquefaction of High-Rank Bituminous Coals by Preceding Hydrogenation with Homogeneous Borane or Iodine Catalysts. Angewandte Chemie-International Edition 2006, 45, 1061–1066.

Haenel, M. W.; Narangerel, J.; Richter, U.-B.; Rufińska, A. Liquefaction of High-Rank Bituminous Coals by Preceding Hydrogenation with Homogeneous Borane and Iodine Catalysts. Preprints of Symposia - American Chemical Society, Divison of Fuel Chemistry 2006, 51, 741–742.

Haenel, M. W.; Narangerel, J.; Richter, U.-B.; Rufińska, A. Verflüssigung von Hoch-Inkohlten Steinkohlen nach Hydrierung in Gegenwart von Boran- oder Iod-Homogenkatalysatoren. Angewandte Chemie 2006, 118, 1077–1082.

Hassfeld, J.; Farès, C.; Steinmetz, H.; Carlomagno, T.; Menche, D. Stereochemical Determination of Archazolid A and B, Highly Potent Vacuolar-Type ATPase Inhibitors from the Myxobacterium Archangium Gephyra. Organic Letters 2006, 8, 4751–4751.

Heegaard, N. H. H.; Jørgensen, T. J. D.; Cheng, L.; Schou, C.; Nissen, M. H.; Trapp, O. Interconverting Conformations of Variants of the Human Amyloidogenic Protein β₂-Microglobulin Quantitatively Characterized by Dynamic Capillary Electrophoresis and Computer Simulation. Analytical Chemistry 2006, 78, 3667–3673.

Hnyk, D.; Bühl, M.; Holub, J.; Hayes, S. A.; Wann, D. A.; Mackie, I. D.; Borisenko, K. B.; Robertson, H. E.; Rankin, D. W. H. Molecular Structures of Arachno-Decaborane Derivatives 6,9-X₂B₈H₁₀(X = CH₂,NH,Se) Including a Gas-Phase Electron-Diffraction Study of 6,9-C₂B₈H₁₄. Inorganic Chemistry 2006, 45, 6014–6019.

Hoffmann, M.; Wanko, M.; Strodel, P.; König, P. H.; Frauenheim, T.; Schulten, K.; Thiel, W.; Tajkhorshid, E.; Elstner, M. Color Tuning in Rhodopsins: The Mechanism for the Spectral Shift between Bacteriorhodopsin and Sensory Rhodopsin II. Journal of the American Chemical Society 2006, 128, 10808–10818.

Hrib, C. G.; Ruthe, F.; Seppälä, E.; Batcher, M.; Druckenbrodt, C.; Wismach, C.; Jones, P. G.; du Mont, W. W.; Lippolis, V.; Devillanova, F. A.; Bühl, M. The Bromination of Bulky Trialkylphosphane Selenides R₂R'PSe (R,R' = IPr or TBu) Studied by Physical and Computational Methods. European Journal of Inorganic Chemistry 2006, 88–100.

Jakubek, Z. J.; Bunker, P. R.; Zachwieja, M.; Nakhate, S. G.; Simard, B.; Yurchenko, S. N.; Thiel, W.; Jensen, P. A Dispersed Fluorescence and Ab Initio Investigation of the (X)over-tilde²B₁ and òA₁ Electronic States of the PH2 Molecule. Journal of Chemical Physics 2006, 124, 094306.

Jobic, H.; Schmidt, W.; Krause, C. B.; Karger, J. PFG NMR and QENS Diffusion Study of n-Alkane Homologues in MFI-Type Zeolites. Microporous and Mesoporous Materials 2006, 90, 299–306.

Kabrede, H. Using Vibrational Modes in the Search for Global Minima of Atomic and Molecular Clusters. Chemical Physics Letters 2006, 430, 336–339.

Kaiser, J.; Colmenares, L.; Jusys, Z.; Mörtel, R.; Bönneman, H.; Kohl, G.; Modrow, H.; Hormes, J.; Behm, R. J. On the Role of Reactant Transport and (Surface) Alloy Formation for the CO Tolerance of Carbon Supported PtRu Polymer Electrolyte Fuel Cell Catalysts. Fuel Cells 2006, 6, 190–202.

Kammel, M.; Wiedemann, A.; Heinemann, A.; Bönnemann, H.; Matoussevitch, N. Oxide Coating of Co-Ferrofluids Studied by Polarised SANS. Physica B 2006, 385, 457–460.

Kästner, J.; Senn, H. M.; Thiel, S.; Otte, N.; Thiel, W. QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction. Journal of Chemical Theory and Computation 2006, 2, 452–461.