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 2005, 44, 2908–2912.

Fürstner, A.; Martin, R. Advances in Iron Catalyzed Cross Coupling Reactions. Chemistry Letters 2005, 34, 624–629.

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 2005, 44, 3636–3656.

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 2005, 24, 2466–2472.

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 2005, 10, 231–238.

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

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 2005, 77, 2536–2543.

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 2005, 44, 2570–2572.

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 2005, 127, 5840–5853.

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 2005, 44, 2245–2254.

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 2005, 44, 1826–1836.

Seayad, J.; List, B. Asymmetric Organocatalysis. Organic & Biomolecular Chemistry 2005, 3, 719–724.

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 2005, 11, 1833–1853.

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 2005, 44, 1290–1301.

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 2005, 127, 4403–4415.

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

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 2005, 109, 3606–3615.

Schrader, W. Atmosphere, a Chemical Reactor—Formation Pathways of Secondary Organic Aerosols. Angewandte Chemie International Edition 2005, 44, 1444–1446.

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 2005, 122, 204107.

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 2005, 347, 484–492.