Petrenko, T.; DeBeer George, S.; Aliaga-Alcade, N.; Bill, E.; Mienert, B.; Xiao, Y.; Guo, Y. S.; Sturhahn, W.; Cramer, S. P.; Wieghardt, K.; Neese, F. Characterization of a Genuine Iron(V)−Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations. Journal of the American Chemical Society 2007, 129, 11053–11060.

Muresan, N.; Chlopek, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Bis(α-diimine)nickel Complexes:  Molecular and Electronic Structure of Three Members of the Electron-Transfer Series [Ni(L)₂]^z (z = 0, 1+, 2+) (L = 2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A Combined Experimental and Theoretical Study. Inorganic Chemistry 2007, 46, 5327–5337.

Duboc, C.; Phoeung, T.; Zein, S.; Pécaut, J.; Collomb, M.-N.; Neese, F. Origin of the Zero-Field Splitting in Mononuclear Octahedral Dihalide Mn^II Complexes:  An Investigation by Multifrequency High-Field Electron Paramagnetic Resonance and Density Functional Theory. Inorganic Chemistry 2007, 46, 4905–4916.

Lehnert, N.; Cornelissen, U.; Neese, F.; Ono, T.; Noguchi, Y.; Okamoto, K.-ichi; Fujisawa, K. Synthesis and Spectroscopic Characterization of Copper(II)−Nitrito Complexes with Hydrotris(pyrazolyl)borate and Related Coligands. Inorganic Chemistry 2007, 46, 3916–3933.

Sinnecker, S.; Svensen, N.; Barr, E. W.; Ye, S.; Bollinger Jr., J. M.; Neese, F.; Krebs, C. Spectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from Escherichia coli and Its His99Ala Ligand Variant. Journal of the American Chemical Society 2007, 129, 6168–6179.

Ray, K.; Petrenko, T.; Wieghardt, K.; Neese, F. Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands. Dalton Transactions 2007, 2007, 1552–1566.

Carmieli, R.; Larsen, T. M.; Reed, G. H.; Zein, S.; Neese, F.; Goldfarb, D. The Catalytic Mn²⁺ Sites in the Enolase−Inhibitor Complex:  Crystallography, Single-Crystal EPR, and DFT Calculations. Journal of the American Chemical Society 2007, 129, 4240–4252.

Kirchner, B.; Wennmohs, F.; Ye, S.; Neese, F. Theoretical bioinorganic chemistry: the electronic structure makes a difference. Current Opinion in Chemical Biology 2007, 11, 134–141.

Neese, F.; Schwabe, T.; Grimme, S. Analytic derivatives for perturbatively corrected “double hybrid” density functionals: Theory, implementation, and applications. The Journal of Chemical Physics 2007, 126, 124115.

Ray, K.; DeBeer George, S.; Solomon, E. I.; Wieghardt, K.; Neese, F. Description of the Ground‐State Covalencies of the Bis(dithiolato) Transition‐Metal Complexes from X‐ray Absorption Spectroscopy and Time‐Dependent Density‐Functional Calculations. Chemistry – A European Journal 2007, 13, 2783–2797.

Kokatam, S.; Ray, K.; Pap, J.; Bill, E.; Geiger, W. E.; LeSuer, R. J.; Rieger, P. H.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Molecular and Electronic Structure of Square-Planar Gold Complexes Containing Two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato Ligands:  [Au(²L)₂]^1+/0/1-/2-. A Combined Experimental and Computational Study. Inorganic Chemistry 2007, 46, 1100–1111.

Neese, F.; Petrenko, T.; Ganyushin, D.; Olberich, G. Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities. Coordination Chemistry Reviews 2007, 251, 288–327.

Petrenko, T.; Sturhahn, W.; Neese, F. First-principles calculation of nuclear resonance vibrational spectra. Hyperfine Interactions 2007, 175, 165–174.

Schröder, D.; Schwarz, H.; Aliaga‐Alcalde, N.; Neese, F. Fragmentation of the (Cyclam‐acetato)iron Azide Cation in the Gas Phase. European Journal of Inorganic Chemistry 2007, 2007, 816–821.

Piligkos, S.; Bill, E.; Collison, D.; McInnes, E. J. L.; Timco, G. A.; Weihe, H.; Winpenny, R. E. P.; Neese, F. Importance of the Anisotropic Exchange Interaction for the Magnetic Anisotropy of Polymetallic Systems. Journal of the American Chemical Society 2007, 129, 760–761.

Chalupský, J.; Neese, F.; Solomon, E. I.; Ryde, U.; Rulíšek, L. Multireference Ab Initio Calculations on Reaction Intermediates of the Multicopper Oxidases. Inorganic Chemistry 2006, 45, 11051–11059.

Sinnecker, S.; Neese, F. Spin−Spin Contributions to the Zero-Field Splitting Tensor in Organic Triplets, Carbenes and Biradicals - A Density Functional and Ab Initio Study. The Journal of Physical Chemistry A 2006, 110, 12267–12275.

Bart, S. C.; Chlopek, K.; Bill, E.; Bouwkamp, M. W.; Lobkovsky, E.; Neese, F.; Wieghardt, K.; Chirik, P. J. Electronic Structure of Bis(imino)pyridine Iron Dichloride, Monochloride, and Neutral Ligand Complexes:  A Combined Structural, Spectroscopic, and Computational Study. Journal of the American Chemical Society 2006, 128, 13901–13912.

Berry, J. F.; Bill, E.; Bothe, E.; Neese, F.; Wieghardt, K. Octahedral Non-Heme Oxo and Non-Oxo Fe(IV) Complexes:  An Experimental/Theoretical Comparison. Journal of the American Chemical Society 2006, 128, 13515–13528.

Neese, F. A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry. Journal of Biological Inorganic Chemistry 2006, 11, 702–711.