Liakos, D. G.; Neese, F. Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu₂O₂)²⁺ Core Revisited. Journal of Chemical Theory and Computation 2011, 7, 1511–1523.

Gennari, M.; Orio, M.; Pécaut, J.; Bothe, E.; Neese, F.; Collomb, M.-N.; Duboc, C. Influence of Mixed Thiolate/Thioether versus Dithiolate Coordination on the Accessibility of the Uncommon +I and +III Oxidation States for the Nickel Ion: An Experimental and Computational Study. Inorganic Chemistry 2011, 50, 3707–3716.

Atanasov, M.; Delley, B.; Neese, F.; Tregenna-Piggott, P. L.; Sigrist, M. Theoretical Insights into the Magnetostructural Correlations in Mn₃-Based Single-Molecule Magnets. Inorganic Chemistry 2011, 50, 2112–2124.

Cox, N.; Rapatskiy, L.; Su, J.-H.; Pantazis, D. A.; Sugiura, M.; Kulik, L.; Dorlet, P.; Rutherford, A. W.; Neese, F.; Boussac, A.; Lubitz, W.; Messinger, J. Effect of Ca²⁺/Sr²⁺ Substitution on the Electronic Structure of the Oxygen-Evolving Complex of Photosystem II: A Combined Multifrequency EPR, ⁵⁵Mn-ENDOR, and DFT Study of the S₂ State. Journal of the American Chemical Society 2011, 133, 3635–3648.

Radoul, M.; Bykov, D.; Rinaldo, S.; Cutruzzolà, F.; Neese, F.; Goldfarb, D. Dynamic Hydrogen-Bonding Network in the Distal Pocket of the Nitrosyl Complex of Pseudomonas aeruginosa cd₁ Nitrite Reductase. Journal of the American Chemical Society 2011, 133, 3043–3055.

Pantazis, D. A.; Neese, F. All-Electron Scalar Relativistic Basis Sets for the Actinides. Journal of Chemical Theory and Computation 2011, 7, 677–684.

Bykov, D.; Neese, F. Substrate binding and activation in the active site of cytochrome c nitrite reductase: a density functional study. Journal of Biological Inorganic Chemistry 2011, 16, 417–430.

Petrenko, T.; Kossmann, S.; Neese, F. Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization. The Journal of Chemical Physics 2011, 134, 054116.

Ye, S.; Neese, F. Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C–H bond activation transition state. Proceedings of the National Academy of Sciences of the United States of America 2011, 108, 1228–1233.

Neese, F.; Valeev, E. F. Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods? Journal of Chemical Theory and Computation 2011, 7, 33–43.

Liakos, D. G.; Hansen, A.; Neese, F. Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods. Journal of Chemical Theory and Computation 2011, 7, 76–87.

Neese, F.; Pantazis, D. A. What is not required to make a single molecule magnet. Faraday Discussions 2011, 148, 229–238.

Sundararajan, M.; Riplinger, C.; Orio, M.; Wennmohs, F.; Neese, F. Spectroscopic Properties of Protein‐Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches. In Encyclopedia of Inorganic and Bioinorganic Chemistry; Scott, R. A., Storr, T., Hrsg.; Scott, R. A., Storr, T., Hrsg.; John Wiley & Sons: Hoboken, 2011.

Neese, F. First Principles Approach to Spin-Hamiltonian Parameters. In Multifrequency Electron Paramagnetic Resonance: Theory and Applications; Misra, S. K., Hrsg.; Misra, S. K., Hrsg.; Wiley-VCH Verlag GmbH: Weinheim, 2011; S 295–326.

Neese, F. Some Thoughts on the Scope of Linear Scaling Self-Consistent Field Electronic Structure Methods. In Linear-Scaling Techniques in Computational Chemistry and Physics; Zaleśny, Papadopoulos, Mezey, Hrsg.; Zaleśny, Papadopoulos, Mezey, Hrsg.; Springer Science & Business Media, 2011; S 227–261.

Neese, F.; Petrenko, T. Quantum Chemistry and Mössbauer Spectroscopy. In Mössbauer Spectroscopy and Transition Metal Chemistry; Springer: Berlin, Heidelberg, 2011; S 137–199.

Ye, S.; Christian, G. J.; Geng, C.; Neese, F. Theoretical Spectroscopies of Iron-Containing Enzymes and Biomimetics. In Iron-Containing Enzymes: Versatile Catalysts of Hydroxylation Reactions in Nature; de Visser, S. P., Hrsg.; de Visser, S. P., Hrsg.; The Royal Society of Chemistry: London, 2011; S 119–147.