Publications

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.

Krämer, T.; Kampa, M.; Lubitz, W.; van Gastel, M.; Neese, F. Theoretical Spectroscopy of the Ni^II Intermediate States in the Catalytic Cycle and the Activation of [NiFe] Hydrogenases. ChemBioChem: A European Journal of Chemical Biology 2013, 14, 1898–1905.

Izsák, R.; Neese, F.; Klopper, W. Robust Fitting Techniques in the Chain of Spheres Approximation to the Fock Exchange: The Role of the Complementary Space. The Journal of Chemical Physics 2013, 139, 094111.

Krahe, O.; Neese, F.; Engeser, M. Iron Azides with Cyclam-Derived Ligands: Are They Precursors for High-Valent Iron Nitrides in the Gas Phase? ChemPlusChem 2013, 78, 1053–1057.

Liakos, D. G.; Izsák, R.; Valeev, E. F.; Neese, F. What is the most Efficient Way to Reach the Canonical MP2 Basis Set Limit? Molecular Physics 2013, 111, 2653–2662.

Retegan, M.; Neese, F.; Pantazis, D. A. Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II. Journal of Chemical Theory and Computation 2013, 9, 3832–3842.

Schapiro, I.; Sivalingam, K.; Neese, F. Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies. Journal of Chemical Theory and Computation 2013, 9, 3567–3580.

Cox, N.; Pantazis, D. A.; Neese, F.; Lubitz, W. Biological Water Oxidation. Accounts of Chemical Research 2013, 46, 1588–1596.

Pandelia, M.-E.; Bykov, D.; Izsak, R.; Infossi, P.; Giudici-Orticoni, M.-T.; Bill, E.; Neese, F.; Lubitz, W. Reply to Mouesca et al.: Electronic Structure of the Proximal [4Fe-3S] Cluster of O₂-Tolerant [NiFe] Hydrogenases. Proceedings of the National Academy of Sciences of the United States of America 2013, 110, E2539.

Izsák, R.; Neese, F. Speeding up Spin-Component-Scaled Third-Order Pertubation Theory with the Chain of Spheres Approximation: the COSX-SCS-MP3 Method. Molecular Physics 2013, 111, 1190–1195.

Zadrozny, J. M.; Xiao, D. J.; Atanasov, M.; Long, G. J.; Grandjean, F.; Neese, F.; Long, J. R. Magnetic Blocking in a Linear Iron(I) Complex. Nature Chemistry 2013, 5, 577–581.

Schweinfurth, D.; Krzystek, J.; Schapiro, I.; Demeshko, S.; Klein, J.; Telser, J.; Ozarowski, A.; Su, C.-Y.; Meyer, F.; Atanasov, M.; Neese, F.; Sarkar, B. Electronic Structures of Octahedral Ni(II) Complexes with “Click” Derived Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic, and Theoretical Study. Inorganic Chemistry 2013, 52, 6880–6892.

Ye, S.; Geng, C.; Shaik, S.; Neese, F. Electronic Structure Analysis of Multistate Reactivity in Transition Metal Catalyzed Reactions: the Case of C–H Bond Activation by non-Heme Iron(IV)–Oxo Cores. Physical Chemistry Chemical Physics 2013, 15, 8017–8030.

Roemelt, M.; Maganas, D.; DeBeer, S.; Neese, F. A Combined DFT and Restricted Open-Shell Configuration Interaction Method Including Spin-Orbit Coupling: Application to Transition Metal L-Edge X-Ray Absorption Spectroscopy. The Journal of Chemical Physics 2013, 138, 204101.