Maurice, R.; Sivalingam, K.; Ganyushin, D.; Guihéry, N.; de Graaf, C.; Neese, F. Theoretical Determination of the Zero-Field Splitting in Copper Acetate Monohydrate. Inorganic Chemistry 2011, 50, 6229–6236.

Su, J.-H.; Cox, N.; Ames, W.; Pantazis, D. A.; Rapatskiy, L.; Lohmiller, T.; Kulik, L. V.; Dorlet, P.; Rutherford, A. W.; Neese, F.; Boussac, A.; Lubitz, W.; Messinger, J. The electronic structures of the S₂ states of the oxygen-evolving complexes of photosystem II in plants and cyanobacteria in the presence and absence of methanol. Biochimica et Biophysica Acta, Bioenergetics 2011, 1807, 829–840.

Gennari, M.; Pécaut, J.; DeBeer, S.; Neese, F.; Collomb, M.-N.; Duboc, C. A Fully Delocalized Mixed‐Valence Bis‐μ(Thiolato) Dicopper Complex: A Structural and Functional Model of the Biological Cu_A Center. Angewandte Chemie International Edition 2011, 50, 5662–5666.

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.

Hegele, P.; Santhamma, B.; Schnakenburg, G.; Fröhlich, R.; Kataeva, O.; Nieger, M.; Kotsis, K.; Neese, F.; Dötz, K. H. Hydroquinoid Chromium Complexes Bearing an Acyclic Conjugated Bridge: Chromium-Templated Synthesis, Molecular Structure, and Haptotropic Metal Migration. Organometallics 2010, 29, 6172–6185.

Kossmann, S.; Neese, F. Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method. The Journal of Physical Chemistry A 2010, 114, 11768–11781.

Kollmar, C.; Neese, F. The coupled electron pair approximation: variational formulation and spin adaptation. Molecular Physics 2010, 108, 2449–2458.

Woertink, J. S.; Tian, L.; Maiti, D.; Lucas, H. R.; Himes, R. A.; Karlin, K. D.; Neese, F.; Würtele, C.; Holthausen, M. C.; Bill, E.; Sundermeyer, J.; Schindler, S.; Solomon, E. I. Spectroscopic and Computational Studies of an End-on Bound Superoxo-Cu(II) Complex: Geometric and Electronic Factors That Determine the Ground State. Inorganic Chemistry 2010, 49, 9450–9459.

Anoop, A.; Thiel, W.; Neese, F. A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation. Journal of Chemical Theory and Computation 2010, 6, 3137–3144.