Aliaga-Alcade, N.; DeBeer George, S.; Mienert, B.; Bill, E.; Wieghardt, K.; Neese, F.: The Geometric and Electronic Structure of [(cyclam‐acetato)Fe(N)]⁺: A Genuine Iron(V) Species with a Ground‐State Spin S=1/2. Angewandte Chemie International Edition 44 (19), S. 2908 - 2912 (2005)

Fürstner, A.; Martin, R.: Advances in Iron Catalyzed Cross Coupling Reactions. Chemistry Letters 34 (5), S. 624 - 629 (2005)

Blanchard, S.; Neese, F.; Bothe, E.; Bill, E.; Weyhermüller, T.; Wieghardt, K.: Square Planar vs Tetrahedral Coordination in Diamagnetic Complexes of Nickel(II) Containing Two Bidentate π-Radical Monoanions. Inorganic Chemistry 44 (10), S. 3636 - 3656 (2005)

Lian, B.; Lehmann, C. W.; Navarro, C.; Carpentier, J.-F.: Model Studies of Methacrylate Chain Transfer Polymerization Mediated by Cationic Zirconocene tert-Butyl Enolate. Organometallics 24 (10), S. 2466 - 2472 (2005)

Sinnecker, S.; Neese, F.; Lubitz, W.: Dimanganese catalase—spectroscopic parameters from broken-symmetry density functional theory of the superoxidized Mn^III/Mn^IV state. Journal of Biological Inorganic Chemistry 10 (5), S. 231 - 238 (2005)

Fürstner, A.; Radkowski, K.; Peters, H.: Chasing a Phantom by Total Synthesis: The Butylcycloheptylprodigiosin Case. Angewandte Chemie International Edition 44 (18), S. 2777 - 2781 (2005)

Müller, H.; Andersson, J. T.; Schrader, W.: Characterization of High-Molecular-Weight Sulfur-Containing Aromatics in Vacuum Residues Using Fourier Transform Ion Cyclotron Resonance Mass Spectrometry. Analytical Chemistry 77 (8), S. 2536 - 2543 (2005)

Praneeth, V. K. K.; Neese, F.; Lehnert, N.: Spin Density Distribution in Five- and Six-Coordinate Iron(II)−Porphyrin NO Complexes Evidenced by Magnetic Circular Dichroism Spectroscopy. Inorganic Chemistry 44 (8), S. 2570 - 2572 (2005)

Schöneboom, J. C.; Neese, F.; Thiel, W.: Toward Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry:  A QM/MM Study of Its EPR and Mössbauer Parameters. Journal of the American Chemical Society 127 (16), S. 5840 - 5853 (2005)

Sinnecker, S.; Slep, L. D.; Bill, E.; Neese, F.: Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in ⁵⁷Fe Mössbauer Spectra. Inorganic Chemistry 44 (7), S. 2245 - 2254 (2005)

Kennepohl, P.; Neese, F.; Schweitzer, D.; Jackson, H. L.; Kovacs, J. A.; Solomon, E. I.: Spectroscopy of Non-Heme Iron Thiolate Complexes:  Insight into the Electronic Structure of the Low-Spin Active Site of Nitrile Hydratase. Inorganic Chemistry 44 (6), S. 1826 - 1836 (2005)

Seayad, J.; List, B.: Asymmetric organocatalysis. Organic & Biomolecular Chemistry 3 (5), S. 719 - 724 (2005)

Kremzow, D.; Seidel, G.; Lehmann, C. W.; Fürstner, A.: Diaminocarbene- and Fischer-Carbene Complexes of Palladium and Nickel by Oxidative Insertion: Preparation, Structure, and Catalytic Activity. Chemistry – A European Journal 11 (6), S. 1833 - 1853 (2005)

Mader Cosper, M.; Neese, F.; Astashkin, A. V.; Carducci, M. D.; Raitsimring, A. M.; Enemark, J. H.: Determination of the g-Tensors and Their Orientations for cis,trans-(L-N₂S₂)Mo^VOX (X = Cl, SCH₂Ph) by Single-Crystal EPR Spectroscopy and Molecular Orbital Calculations. Inorganic Chemistry 44 (5), S. 1290 - 1301 (2005)

Ray, K.; Begum, A.; Weyhermüller, T.; Piligkos, S.; van Slageren, J.; Neese, F.; Wieghardt, K.: The Electronic Structure of the Isoelectronic, Square-Planar Complexes [Fe^II(L)₂]^2- and [Co^III(L^Bu)₂]^- (L^2- and (L^Bu)^2- = Benzene-1,2-dithiolates):  An Experimental and Density Functional Theoretical Study. Journal of the American Chemical Society 127 (12), S. 4403 - 4415 (2005)

Schulze, P.; Ludwig, M.; Kohler, F.; Belder, D.: Deep UV Laser-Induced Fluorescence Detection of Unlabeled Drugs and Proteins in Microchip Electrophoresis. Analytical Chemistry 77 (5), S. 1325 - 1329 (2005)

Wanko, M.; Hoffmann, M.; Strodel, P.; Koslowski, A.; Thiel, W.; Neese, F.; Frauenheim, T.; Elstner, M.: Calculating Absorption Shifts for Retinal Proteins:  Computational Challenges. The Journal of Physical Chemistry B 109 (8), S. 3606 - 3615 (2005)

Schrader, W.: Atmosphere, a Chemical Reactor—Formation Pathways of Secondary Organic Aerosols. Angewandte Chemie International Edition 44 (10), S. 1444 - 1446 (2005)

Neese, F.; Wolf, A.; Fleig, T.; Reiher, M.; Hess, B. A.: Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations. The Journal of Chemical Physics 122 (20), 204107 (2005)

Mayr, M.; Wang, D.; Kröll, R.; Schuler, N.; Prühs, S.; Fürstner, A.; Buchmeiser, M. R.: Monolithic Disk-Supported Metathesis Catalysts for Use in Combinatorial Chemistry. Advanced Synthesis & Catalysis 347 (2-3), S. 484 - 492 (2005)