Bühl, M.; Kabrede, H.; Diss, R.; Wipff, G. Effect of hydration on coordination properties of uranyl(VI) complexes. A first-principles molecular dynamics study. Journal of the American Chemical Society 2006, 128, 6357–6368.

Bunker, P. R.; Guérout, R.; Jakubek, Z. J.; Jensen, P.; Yurchenko, S. N. The rovibronic energies of the SiNSi radical in its (X)over-tilde²Π_g electronic state. Journal of Molecular Structure 2006, 795, 9–13.

Cané, E.; Di Lonardo, G.; Fusina, L.; Jerzembeck, W.; Bürger, H.; Breidung, J.; Thiel, W. Rotation spectrum and high resolution infrared spectra of the fundamental bands of ¹²¹SbD₃. Determination of the ground state and equilibrium structures. Ab initio calculations of the spectroscopic parameters. Journal of Molecular Structure 2006, 98–110.

Claeyssens, F.; Harvey, J. N.; Manby, F. R.; Mata, R. A.; Mulholland, A. J.; Ranaghan, K. E.; Schutz, M.; Thiel, S.; Thiel, W.; Werner, H. J. High-accuracy computation of reaction barriers in enzymes. Angewandte Chemie-International Edition 2006, 45, 6856–6859.

Claeyssens, F.; Harvey, J. N.; Manby, F. R.; Mata, R. A.; Mulholland, A. J.; Ranaghan, K. E.; Schütz, M.; Thiel, S.; Thiel, W.; Werner, H.-J. High accuracy computation of reaction barriers in enzymes. Angewandte Chemie 2006, 118, 7010–7013.

Clouthier, C. M.; Kayser, M. M.; Reetz, M. T. Designing new Baeyer-Villiger monooxygenases using restricted CASTing. Journal of Organic Chemistry 2006, 71, 8431–8437.

Colmenares, L.; Jusys, Z.; Kinge, S.; Bönnemann, H.; Behm, R. J. Synthesis, characterization and electrocatalytic performance of W surface modified, carbon supported Pt anode catalysts for low-temperature fuel cell applications. Journal of New Materials for Electrochemical Systems 2006, 9, 107–120.

Comotti, M.; Li, W.-C.; Spliethoff, B.; Schüth, F. Support effect in high activity gold catalysts for CO oxidation. Journal of the American Chemical Society 2006, 128, 917–924.

Dobrov, A.; Arion, V. B.; Kandler, N.; Ginzinger, W.; Jakupec, M. A.; Rufińska, A.; von Keyserlingk, N. G.; Galanski, M.; Kowol, C.; Keppler, B. K. The first metal-based paullone derivative with high anti proliferative activity in vitro. Inorganic Chemistry 2006, 45, 1945–1950.

Dröge, M. J.; Boersma, Y. L.; van Pouderoyen, G.; Vrenken, T. E.; Rüggeberg, C. J.; Reetz, M. T.; Dijkstra, B. W.; Quax, W. J. Directed evolution of Bacillus subtilis lipase A by use of enantiomeric phosphonate inhibitors: Crystal structures and phage display selection. ChemBioChem 2006, 7, 149–157.

Elend, C.; Schmeisser, C.; Leggewie, C.; Babiak, P.; Carballeira, J. D.; Steele, H. L.; Reymond, J. L.; Jaeger, K.-E.; Streit, W. R. Isolation and biochemical characterization of two novel metagenome-derived esterases. Applied and Environmental Microbiology 2006, 72, 3637–3645.

Ferrari, D.; Knoke, S.; Tesche, B.; Fink, G. Microkinetic videomicroscopic analysis of the olefin-copolymerization with heterogeneous catalysts. Macromolecular Symposia 2006, 236, 78–87.

Fidale, L. C.; Köhler, S.; Prechtl, M. H. G.; Heinze, T.; El Seoud, O. A. Simple, expedient methods for the determination of water and electrolyte contents of cellulose solvent systems. Cellulose 2006, 13, 581–592.

Fink, G.; Babik, S. T. Propylene bulk phase oligomerization with bisiminepyridine iron catalysts: Mechanistic investigation of 1,2-versus 2,1-propylene insertion. Kinetics and Catalysis 2006, 47, 198–206.

Finze, M.; Bernhardt, E.; Willner, H.; Lehmann, C. W. Reactions of (CF₃)₃BCO with Amines and Phosphines. Inorganic Chemistry 2006, 45, 669–678.

Fish, C.; Green, M.; Kilby, R. J.; Lynam, J. M.; McGrady, J. E.; Pantazis, D. A.; Russell, C. A.; Willans, C. E. Cationic phosphorus–carbon–pnictogen cages isolobal to [C₅R₅]⁺. Chemical Communications 2006, Nr. 13, 1375–1377.

Fu, A.; List, B.; Thiel, W. Density Functional Study of Enantioselectivity in the 2-Methylproline-Catalyzed α-Alkylation of Aldehydes. The Journal of Organic Chemistry 2006, 71, 320–326.

Fu, A.; Thiel, W. Density functional study of noncovalent catalysis of the Diels-Alder reaction by the neutral hydrogen bond donors thiourea and urea. Journal of Molecular Structure-Theochem 2006, 765, 45–52.

Fürstner, A.; Wuchrer, M. Concise Approach to the "Higher Sugar" Core of the Nucleoside Antibiotic Hikizimycin. Chemistry – A European Journal 2006, 12, 76–89.

Gavrilov, K. N.; Tsarev, V. N.; Maksimova, M. G.; Bondarev, O. G.; Rastorguev, E. A.; Lyubimov, S. E.; Petrovskii, P. V.; Davankov, V. A. Iminoarylphosphites with ferrocenylidene and cymantrenylidene fragments: Coordination properties and use in palladium-catalysed asymmetric allylic substitution. Journal of Molecular Catalysis A: Chemical 2006, 259, 267–274.