Ye, S.; Riplinger, C.; Hansen, A.; Krebs, C.; Bollinger Jr., J. M.; Neese, F. Electronic Structure Analysis of the Oxygen‐Activation Mechanism by Fe^II‐ and α‐Ketoglutarate (ΑKG)‐Dependent Dioxygenases. Chemistry – A European Journal 2012, 18, 6555–6567.

Liakos, D. G.; Neese, F. Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods. The Journal of Physical Chemistry A 2012, 116, 4801–4816.

Lancester, K. M.; Zaballa, M.-E.; Sproules, S.; Sundararajan, M.; DeBeer, S.; Richards, J. H.; Vila, A. J.; Neese, F.; Gray, H. B. Outer-Sphere Contributions to the Electronic Structure of Type Zero Copper Proteins. Journal of the American Chemical Society 2012, 134, 8241–8253.

Vennekate, H.; Schwarzer, D.; Torres-Alacan, J.; Krahe, O.; Filippou, A. C.; Neese, F.; Vöhringer, P. Ultrafast Primary Processes of an Iron-(III) Azido Complex in Solution Induced with 266 Nm Light. Physical Chemistry Chemical Physics 2012, 14, 6165–6172.

Benkhäuser-Schunk, C.; Wezisla, B.; Urbahn, K.; Kiehne, U.; Daniels, J.; Schnakenburg, G.; Neese, F.; Lützen, A. Synthesis, Chiral Resolution, and Absolute Configuration of Functionalized Tröger’s Base Derivatives: Part II. ChemPlusChem 2012, 77, 396–403.

Christian, G. J.; Ye, S.; Neese, F. Oxygen Activation in Extradiol Catecholate Dioxygenases – a Density Functional Study. Chemical Science 2012, 3, 1600–1611.

Desrochers, P. J.; Sutton, C. A.; Abrams, M. L.; Ye, S.; Neese, F.; Telser, J.; Ozarowski, A.; Krzystek, J. Electronic Structure of Nickel(II) and Zinc(II) Borohydrides from Spectroscopic Measurements and Computational Modeling. Inorganic Chemistry 2012, 51, 2793–2805.

Torres-Alacan, J.; Krahe, O.; Filippou, A. C.; Neese, F.; Schwarzer, D.; Vöhringer, P. The Photochemistry of [Fe^IIIN₃(Cyclam‐Ac)]PF₆ at 266 Nm. Chemistry – A European Journal 2012, 18, 3043–3055.

Huntington, L. M. J.; Hansen, A.; Neese, F.; Nooijen, M. Accurate Thermochemistry from a Parameterized Coupled-Cluster Singles and Doubles Model and a Local Pair Natural Orbital Based Implementation for Applications to Larger Systems. The Journal of Chemical Physics 2012, 136, 064101.

Sundararajan, M.; Neese, F. Detailed QM/MM Study of the Electron Paramagnetic Resonance Parameters of Nitrosyl Myoglobin. Journal of Chemical Theory and Computation 2012, 8, 563–574.

Neese, F. The ORCA Program System. Wiley Interdisciplinary Reviews: Computational Molecular Science 2012, 2, 73–78.

Roemelt, M.; Beckwith, M. A.; Duboc, C.; Collomb, M.-N.; Neese, F.; DeBeer, S. Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds. Inorganic Chemistry 2012, 51, 680–687.

Cowley, R. E.; Christian, G. J.; Brennessel, W. W.; Neese, F.; Holland, P. L. A Reduced (β‐Diketiminato)Iron Complex with End‐On and Side‐On Nitriles: Strong Backbonding or Ligand Non‐Innocence? European Journal of Inorganic Chemistry 2012, 2012, 479–483.

Izsák, R.; Hansen, A.; Neese, F. The Resolution of Identity and Chain of Spheres Approximations for the LPNO-CCSD Singles Fock Term. Molecular Physics 2012, 110, 2413–2417.

Thiessen, A.; Wettach, H.; Meerholz, K.; Neese, F.; Höger, S.; Hertel, D. Control of Electronic Properties of Triphenylene by Substitution. Organic Electronics 2012, 13, 71–83.

Atanasov, M.; Ganyushin, D.; Sivalingam, K.; Neese, F. A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions; Mingos, D. M. P., Day, P., Eds.; Mingos, D. M. P., Day, P., Series Eds.; Structure and Bonding: Molecular Electronic Structures of Transition Metal Complexes II; Springer: Berlin, Heidelberg, 2012; Vol. 143, pp 149–220.

DeBeer, S.; van Gastel, M.; Bill, E.; Ye, S.; Petrenko, T.; Pantazis, D. A.; Neese, F. 4.5 Challenges in Molecular Energy Research. In Chemical Energy Storage; Schlögl, R., Ed.; Schlögl, R., Series ed.; Walter De Gruyter: Berlin, 2012.