Neese, F. A Critical Evaluation of DFT, Including Time-Dependent DFT, Applied to Bioinorganic Chemistry. Journal of Biological Inorganic Chemistry 2006, 11, 702–711.

Patra, A. K.; Bill, E.; Bothe, E.; Chlopek, K.; Neese, F.; Weyhermüller, T.; Stobie, K.; Ward, M. D.; McCleverty, J. A.; Wieghardt, K. Electronic Structure of Mononuclear Bis(1,2-Diaryl-1,2-Ethylenedithiolato)Iron Complexes Containing a Fifth Cyanide or Phosphite Ligand:  A Combined Experimental and Computational Study. Inorganic Chemistry 2006, 45, 7877–7890.

Sinnecker, S.; Neese, F. QM/MM Calculations with DFT for Taking into Account Protein Effects on the EPR and Optical Spectra of Metalloproteins. Plastocyanin as a Case Study. Journal of Computational Chemistry 2006, 27, 1463–1475.

Fürstner, A.; Fenster, M. D. B.; Fasching, B.; Godbout, C.; Radkowski, K. Toward the Total Synthesis of Spirastrellolide A. Part 1: Strategic Considerations and Preparation of the Southern Domain. Angewandte Chemie International Edition 2006, 45, 5506–5510.

Fürstner, A.; Fenster, M. D. B.; Fasching, B.; Godbout, C.; Radkowski, K. Toward the Total Synthesis of Spirastrellolide A. Part 2: Conquest of the Northern Hemisphere. Angewandte Chemie International Edition 2006, 45, 5510–5515.

Chlopek, K.; Bothe, E.; Neese, F.; Weyhermüller, T.; Wieghardt, K. Molecular and Electronic Structures of Tetrahedral Complexes of Nickel and Cobalt Containing N,N‘-Disubstituted, Bulky o-Diiminobenzosemiquinonate(1−) π-Radical Ligands. Inorganic Chemistry 2006, 45, 6298–6307.

Farès, C.; Carlomagno, T. SHARP-TACSY:  Triple-Band Tailored Correlated Spectroscopy for Base-to-Sugar Transfer in Nucleic Acid Residues with Intermediate Time Scale Motions. Journal of the American Chemical Society 2006, 128, 9856–9862.

Neese, F. Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes:  A Case Study. Journal of the American Chemical Society 2006, 128, 10213–10222.

Panda, S. K.; Schrader, W.; Andersson, J. T. β-Cyclodextrin as a Stationary Phase for the Group Separation of Polycyclic Aromatic Compounds in Normal-Phase Liquid Chromatography. Journal of Chromatography A 2006, 1122, 88–96.

Khelashvili, G.; Behrens, S.; Weidenthaler, C.; Vetter, C.; Hinsch, A.; Kern, R.; Skupien, K.; Dinjus, E.; Bönnemann, H. Catalytic Platinum Layers for Dye Solar Cells: A Comparative Study. Thin Solid Films 2006, 511-512, 342–348.

Fürstner, A.; Kattnig, E.; Lepage, O. Total Syntheses of Amphidinolide X and Y. Journal of the American Chemical Society 2006, 128, 9194–9204.

Ganyushin, D.; Neese, F. First-Principles Calculations of Zero-Field Splitting Parameters. The Journal of Chemical Physics 2006, 125, 024103.

Berry, J. F.; Bill, E.; Bothe, E.; DeBeer George, S.; Mienert, B.; Neese, F.; Wieghardt, K. An Octahedral Coordination Complex of Iron(VI). Science 2006, 312, 1937–1941.

Fürstner, A.; Domostoj, M. M.; Scheiper, B. Total Syntheses of the Telomerase Inhibitors Dictyodendrin B, C, and E. Journal of the American Chemical Society 2006, 128, 8087–8094.

Mayer, S.; List, B. Asymmetric Counteranion-Directed Catalysis. Angewandte Chemie International Edition 2006, 45, 4193–4195.

Mamatha, M.; Weidenthaler, C.; Pommerin, A.; Felderhoff, M.; Schüth, F. Comparative Studies of the Decomposition of Alanates Followed by in Situ XRD and DSC Methods. Journal of Alloys and Compounds 2006, 416, 303–314.

Finze, M.; Bernhardt, E.; Willner, H.; Lehmann, C. W. (PPh₃)₃RhCNB(CF₃)₃ and (PPh₃)₃RhNCB(CF₃)₃:  Isocyano- and Cyanoborate Complexes of Tris(Triphenylphosphine)Rhodium(I). Organometallics 2006, 25, 3070–3075.

Silva, J. M. S.; Vinhado, F. S.; Mandelli, D.; Schuchardt, U.; Rinaldi, R. The Chemical Reactivity of some Terpenes Investigated by Alumina Catalyzed Epoxidation with Hydrogen Peroxide and by DFT Calculations. Journal of Molecular Catalysis A 2006, 252, 186–193.

Fürstner, A.; Alcarazo, M.; César, V.; Lehmann, C. W. Convenient, Scalable and Flexible Method for the Preparation of Imidazolium Salts with Previously Inaccessible Substitution Patterns. Chemical Communications 2006, No. 20, 2176–2178.

Fish, C.; Green, M.; Kilby, R. J.; Lynam, J. M.; McGrady, J. E.; Pantazis, D. A.; Russell, C. A.; Whitwood, A. C.; Willans, C. E. A New Reaction Pathway in Organophosphorus Chemistry: Competing S_N2 and AE′ Pathways for Nucleophilic Attack at a Phosphorus–Carbon Cage Compound. Angewandte Chemie International Edition 2006, 45, 3628–3631.