Lin, P.-C.; Puhar, A.; Türk, K.; Piligkos, S.; Bill, E.; Neese, F.; Steuber, J. A Vertebrate-Type Ferredoxin Domain in the Na⁺-Translocating NADH Dehydrogenase from Vibrio Cholerae. The Journal of Biological Chemistry 2005, 280, 22560–22563.

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.

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.

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.

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.

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.

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.

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.

van Gastel, M.; Fichtner, C.; Neese, F.; Lubitz, W. EPR Experiments to Elucidate the Structure of the Ready and Unready States of the [NiFe] Hydrogenase of Desulfovibrio Vulgaris Miyazaki F. Biochemical Society Transactions 2005, 33, 7–11.

Fouqueau, A.; Casida, M. E.; Lawson Daku , L. M.; Hauser, A.; Neese, F. Comparison of Density Functionals for Energy and Structural Differences between the High- [⁵T_2g:(t_2g)⁴(e_g)²] and Low- [¹A_1g:(t_2g)⁶(e_g)⁰] Spin States of Iron(II) Coordination Compounds. II. More Functionals and the Hexaminoferrous Cation, [Fe(NH₃)₆]²⁺. The Journal of Chemical Physics 2005, 122, 044110.

Neese, F. Efficient and Accurate Approximations to the Molecular Spin-Orbit Coupling Operator and their Use in Molecular g -Tensor Calculations. The Journal of Chemical Physics 2005, 122, 034107.

Bill, E.; Bothe, E.; Chaudhuri, P.; Chlopek, K.; Herebian, D.; Kokatam, S.; Ray, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Molecular and Electronic Structure of Four‐ and Five‐Coordinate Cobalt Complexes Containing Two o‐Phenylenediamine‐ or Two o‐Aminophenol‐Type Ligands at Various Oxidation Levels: An Experimental, Density Functional, and Correlated Ab Initio Study. Chemistry – A European Journal 2004, 11, 204–224.

Paine, T. K.; Weyhermüller, T.; Slep, L. D.; Neese, F.; Bill, E.; Bothe, E.; Wieghardt, K.; Chaudhuri, P. Nonoxovanadium(IV) and Oxovanadium(V) Complexes with Mixed O, X, O-Donor Ligands (X = S, Se, P, or PO). Inorganic Chemistry 2004, 43, 7324–7338.

Neese, F. Sum‐over‐States Based Multireference Ab Initio Calculation of EPR Spin Hamiltonian Parameters for Transition Metal Complexes. A Case Study. Magnetic Resonance in Chemistry 2004, 42, S187–S198.

Baute, D.; Arieli, D.; Neese, F.; Zimmermann, H.; Weckhuysen, B. M.; Goldfarb, D. Carboxylate Binding in Copper Histidine Complexes in Solution and in Zeolite Y:  X- and W-Band Pulsed EPR/ENDOR Combined with DFT Calculations. Journal of the American Chemical Society 2004, 126, 11733–11745.

Fouqueau, A.; Mer, S.; Casida, M. E.; Lawson Daku, L. M.; Hauser, A.; Mineva, T.; Neese, F. Comparison of Density Functionals for Energy and Structural Differences between the High- [⁵T_2g: (t_2g)⁴(e_g)²] and Low- [¹A_1g: (t_2g)⁶(e_g)⁰] Spin States of the Hexaquoferrous Cation [Fe(H₂O)₆]²⁺. The Journal of Chemical Physics 2004, 120, 9473–9486.