Pollock, C. J.; Delgado-Jaime, M. U.; Atanasov, M.; Neese, F.; DeBeer, S. Kβ Mainline X-ray Emission Spectroscopy as an Experimental Probe of Metal–Ligand Covalency. Journal of the American Chemical Society 2014, 136, 9453–9463.

Lohmiller, T.; Krewald, V.; Pérez Navarro, M.; Retegan, M.; Rapatskiy, L.; Nowaczyk, M. M.; Boussac, A.; Neese, F.; Lubitz, W.; Pantazis, D. A.; Cox, N. Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S₂ state: a combined EPR and DFT study. Physical Chemistry Chemical Physics 2014, 16, 11877–11892.

Geng, C.; Ye, S.; Neese, F. Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C–H bond oxidation by high-valent iron-oxo and -nitrido complexes. Dalton Transactions 2014, 43, 6079–6086.

Retegan, M.; Cox, N.; Lubitz, W.; Neese, F.; Pantazis, D. A. The first tyrosyl radical intermediate formed in the S₂–S₃ transition of photosystem II. Physical Chemistry Chemical Physics 2014, 16, 11901–11910.

Sparta, M.; Riplinger, C.; Neese, F. Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study. Journal of Chemical Theory and Computation 2014, 10, 1099–1108.

Nooijen, M.; Demel, O.; Datta, D.; Kong, L.; Shamasundar, K. R.; Lotrich, V.; Huntington, L. M.; Neese, F. Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure. The Journal of Chemical Physics 2014, 140, 081102.

Kochem, A.; Neese, F.; van Gastel, M. Spectroscopic and Quantum Chemical Study of the Ni(PPh2NC6H4CH2P(O)(OEt)22)2 Electrocatalyst for Hydrogen Production with Emphasis on the NiI Oxidation State. The Journal of Physical Chemistry C 2014, 118, 2350–2360.

Riplinger, C.; Bill, E.; Daiber, A.; Ullrich, V.; Shoun, H.; Neese, F. New Insights into the Nature of Observable Reaction Intermediates in Cytochrome P450 NO Reductase by Using a Combination of Spectroscopy and Quantum Mechanics/Molecular Mechanics Calculations. Chemistry – A European Journal 2014, 20, 1602–1614.

Saracini, C.; Liakos, D. G.; Zapata Rivera, J. E.; Neese, F.; Meyer, G. J.; Karlin, K. D. Excitation Wavelength Dependent O₂ Release from Copper(II)–Superoxide Compounds: Laser Flash-Photolysis Experiments and Theoretical Studies. Journal of the American Chemical Society 2014, 136, 1260–1263.

Klein, E. L.; Belaidi, A. A.; Raitsimring, A. M.; Davis, A. C.; Krämer, T.; Astashkin, A. V.; Neese, F.; Schwarz, G.; Enemark, J. H. Pulsed Electron Paramagnetic Resonance Spectroscopy of ³³S-Labeled Molybdenum Cofactor in Catalytically Active Bioengineered Sulfite Oxidase. Inorganic Chemistry 2014, 53, 961–971.

Bykov, D.; Plog, M.; Neese, F. Heme-bound nitroxyl, hydroxylamine, and ammonia ligands as intermediates in the reaction cycle of cytochrome c nitrite reductase: a theoretical study. Journal of Biological Inorganic Chemistry 2014, 19, 97–112.

Maganas, D.; Roemelt, M.; Weyhermüller, T.; Blume, R.; Hävecker, M.; Knop-Gericke, A.; DeBeer, S.; Schlögl, R.; Neese, F. L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz. Physical Chemistry Chemical Physics 2014, 16, 264–276.

Pantazis, D. A.; Cox, N.; Lubitz, W.; Neese, F. Oxygen‐evolving Photosystem II. In Encyclopedia of Inorganic and Bioinorganic Chemistry; Scott, R. A., Messerschmid, A., Nicolet, Y., Hrsg.; Scott, R. A., Messerschmid, A., Nicolet, Y., Hrsg.; John Wiley & Sons: Hoboken, 2014.