Maganas, D.; DeBeer, S.; Neese, F. Restricted Open-Shell Configuration Interaction Cluster Calculations of the L-Edge X-Ray Absorption Study of TiO₂ and CaF₂ Solids. Inorganic Chemistry 2014, 53, 6374–6385.

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.

Lima, F. A.; Bjornsson, R.; Weyhermüller, T.; Chandrasekaran, P.; Glatzel, P.; Neese, F.; DeBeer, S. High-Resolution Molybdenum K-Edge X-Ray Absorption Spectroscopy Analyzed with Time-Dependent Density Functional Theory. Physical Chemistry Chemical Physics 2013, 15, 20911–20920.

Kochem, A.; Thomas, F.; Jarjayes, O.; Gellon, G.; Philouze, C.; Weyhermüller, T.; Neese, F.; van Gastel, M. Structural and Spectroscopic Investigation of an Anilinosalen Cobalt Complex with Relevance to Hydrogen Production. Inorganic Chemistry 2013, 52, 14428–14438.

Krewald, V.; Lasalle-Kaiser, B.; Boron III, T. T.; Pollock, C. J.; Kern, J.; Beckwith, M. A.; Yachanrda, V. K.; Pecoraro, V. L.; Yano, J.; Neese, F.; DeBeer, S. The Protonation States of Oxo-Bridged Mn^IV Dimers Resolved by Experimental and Computational Mn K Pre-Edge X-Ray Absorption Spectroscopy. Inorganic Chemistry 2013, 52, 12904–12914.

Lasalle-Kaiser, B.; Boron III, T. T.; Krewald, V.; Kern, J.; Beckwith, M. A.; Delgado-Jaime, M. U.; Schroeder, H.; Alonso-Mori, R.; Nordlund, D.; Weng, T.-C.; Sokaras, D.; Neese, F.; Bergmann, U.; Yachandra, V. K.; DeBeer, S.; Pecoraro, V. L.; Yano, J. Experimental and Computational X-Ray Emission Spectroscopy as a Direct Probe of Protonation States in Oxo-Bridged Mn^IV Dimers Relevant to Redox-Active Metalloproteins. Inorganic Chemistry 2013, 52, 12915–12922.

Zadrozny, J. M.; Xiao, D. J.; Long, J. R.; Atanasov, M.; Neese, F.; Grandjean, F.; Long, G. J. Mössbauer Spectroscopy as a Probe of Magnetization Dynamics in the Linear Iron(I) and Iron(II) Complexes [Fe(C(SiMe₃)₃)₂]^1–/0. Inorganic Chemistry 2013, 52, 13123–13131.

Riplinger, C.; Sandhoefer, B.; Hansen, A.; Neese, F. Natural Triple Excitations in Local Coupled Cluster Calculations with Pair Natural Orbitals. The Journal of Chemical Physics 2013, 139, 134101.

Pérez Navarro, M.; Ames, W. M.; Nilsson , H.; Lohmiller, T.; Pantazis, D. A.; Rapatskiy, L.; Nowaczyk, M. M.; Neese, F.; Boussac, A.; Messinger, J.; Lubitz, W.; Cox, N. Ammonia Binding to the Oxygen-Evolving Complex of Photosystem II Identifies the Solvent-Exchangeable Oxygen Bridge (μ-Oxo) of the Manganese Tetramer. Proceedings of the National Academy of Sciences of the United States of America 2013, 110, 15561–15566.