Domingo, A.; Àngels Carvajal, M.; de Graaf, C.; Sivalingam, K.; Neese, F.; Angeli, C. Metal-to-Metal Charge-Transfer Transitions: Reliable Excitation Energies from Ab Initio Calculations. Theoretical Chemistry Accounts 2012, 131, 1264.

Maekawa, M.; Römelt, M.; Daniliuc, C. G.; Jones, P. G.; White, P. S.; Neese, F.; Walter, M. D. Reactivity Studies on [Cp′MnX(Thf)]₂: Manganese Amide and Polyhydride Synthesis. Chemical Science 2012, 3, 2972–2979.

Albrecht, C.; Shi, L.; Marinas Pérez, J.; van Gastel, M.; Schwieger, S.; Neese, F.; Streubel, R. Deoxygenation of Coordinated Oxaphosphiranes: A New Route to P=C Double‐Bond Systems. Chemistry – A European Journal 2012, 18, 9780–9783.

Ye, S.; Neese, F. How Do Heavier Halide Ligands Affect the Signs and Magnitudes of the Zero-Field Splittings in Halogenonickel(II) Scorpionate Complexes? A Theoretical Investigation Coupled to Ligand-Field Analysis. Journal of Chemical Theory and Computation 2012, 8, 2344–2351.

Maganas, D.; Krzystek, J.; Ferentinos, E.; Whyte, A. M.; Robertson, N.; Psycharis, V.; Terzis, A.; Neese, F.; Kyritsis, P. Investigating Magnetostructural Correlations in the Pseudooctahedral Trans-[Ni^II{(OPPh₂)(EPPh₂)N}₂(Sol)₂] Complexes (E = S, Se; Sol = DMF, THF) by Magnetometry, HFEPR, and Ab Initio Quantum Chemistry. Inorganic Chemistry 2012, 51, 7218–7231.

Nesterov, V.; Özbolat-Schön, A.; Schnakenburg, G.; Shi, L.; Cangönül, A.; van Gastel, M.; Neese, F.; Streubel, R. An Unusal Case of Facile Non‐Degenerate P-C Bond Making and Breaking. Chemistry – An Asian Journal 2012, 7, 1708–1712.

Bykov, D.; Neese, F. Reductive Activation of the Heme Iron–Nitrosyl Intermediate in the Reaction Mechanism of Cytochrome c Nitrite Reductase: a Theoretical Study. Journal of Biological Inorganic Chemistry 2012, 17, 741–760.

Westphal, A.; Broda, H.; Kurz, P.; Neese, F.; Tuczek, F. Magnetic Circular Dichroism Spectrum of the Molybdenum(V) Complex [Mo(O)Cl₃Dppe]: C-Term Signs and Intensities for Multideterminant Excited Doublet States. Inorganic Chemistry 2012, 51, 5748–5763.

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.