Grote, D.; Finke, C.; Kossmann, S.; Neese, F.; Sander, W. 3,4,5,6‐Tetrafluorophenylnitren‐2‐yl: A Ground‐State Quartet Triradical. Chemistry – A European Journal 2010, 16, 4496–4506.

Ganyushin, D.; Gilka, N.; Taylor, P. R.; Marian, C. M.; Neese, F. The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters. The Journal of Chemical Physics 2010, 132, 144111.

Ye, S.; Price, J. C.; Barr, E. W.; Green, M. T.; Bollinger Jr., J. M.; Krebs, C.; Neese, F. Cryoreduction of the NO-Adduct of Taurine:α-Ketoglutarate Dioxygenase (TauD) Yields an Elusive {FeNO}⁸ Species. Journal of the American Chemical Society 2010, 132, 4739–4751.

Ye, S.; Neese, F. The Unusual Electronic Structure of Dinitrosyl Iron Complexes. Journal of the American Chemical Society 2010, 132, 3646–3647.

DeBeer George, S.; Neese, F. Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra. Inorganic Chemistry 2010, 49, 1849–1853.

Ye, S.; Neese, F. Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory. Inorganic Chemistry 2010, 49, 772–774.

Ye, S.; Neese, F.; Ozarowski, A.; Smirnov, D.; Krzystek, J.; Telser, J.; Liao, J.-H.; Hung, C.-H.; Chu, W.-C.; Tsai, Y.-F.; Wang, R.-C.; Chen, K.-Y.; Hsu, H.-F. Family of V(III)-Tristhiolato Complexes Relevant to Functional Models of Vanadium Nitrogenase: Synthesis and Electronic Structure Investigations by Means of High-Frequency and -Field Electron Paramagnetic Resonance Coupled to Quantum Chemical Computations. Inorganic Chemistry 2010, 49, 977–988.

Orio, M.; Philouze, C.; Jarjayes, O.; Neese, F.; Thomas, F. Spin Interaction in Octahedral Zinc Complexes of Mono- and Diradical Schiff and Mannich Bases. Inorganic Chemistry 2010, 49, 646–658.

Duboc, C.; Collomb, M.-N.; Neese, F. Understanding the Zero-Field Splitting of Mononuclear Manganese(II) Complexes from Combined EPR Spectroscopy and Quantum Chemistry. Applied Magnetic Resonance 2010, 37, 229–245.

Cimino, P.; Neese, F.; Barone, V. Calculation of Magnetic Tensor and EPR Spectra for Free Radicals in Different Environments. In Computational Spectroscopy: Methods, Experiments and Applications; Grunenberg, J., Hrsg.; Grunenberg, J., Hrsg.; Wiley-VCH Verlag GmbH: Weinheim, 2010; S 63–104.

Neese, F.; Ames, W.; Christian, G.; Kampa, M.; Liakos, D. G.; Pantazis, D. A.; Roemelt, M.; Surawatanawong, P.; Shengfa, Y. E. Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, And Magnetic Properties; van Eldik, R., Harvey, J., Hrsg.; van Eldik, R., Harvey, J., Hrsg.; Advances in Inorganic Chemistry; Elsevier: Amsterdam, 2010; Bd. 62, S 301–349.