Publications

Ali, M. E.; Nair, N. N.; Retegan, M.; Neese, F.; Staemmler, V.; Marx, D. The Iron–Sulfur Core in Rieske Proteins is not Symmetric. Journal of Biological Inorganic Chemistry 2014, 19, 1287–1293.

King, A. E.; Nippe, M.; Atanasov, M.; Chantarojsiri, T.; Wray, C. A.; Bill, E.; Neese, F.; Long, J. R.; Chang, C. J. A Well-Defined Terminal Vanadium(III) Oxo Complex. Inorganic Chemistry 2014, 53, 11388–11395.

Retegan, M.; Cox, N.; Pantazis, D. A.; Neese, F. A First-Principles Approach to the Calculation of the on-Site Zero-Field Splitting in Polynuclear Transition Metal Complexes. Inorganic Chemistry 2014, 53, 11785–11793.

Kollmar, C.; Neese, F. The Static Response Function in Kohn-Sham Theory: An Appropriate Basis for its Matrix Representation in Case of Finite AO Basis Sets. The Journal of Chemical Physics 2014, 141, 134106.

Zapata-Rivera, J.; Caballol, R.; Calzado, C. J.; Liakos, D. G.; Neese, F. On the Reaction Mechanism of the Complete Intermolecular O₂ Transfer between Mononuclear Nickel and Manganese Complexes with Macrocyclic Ligands. Chemistry – A European Journal 2014, 20, 13296–13304.

Sharma, S.; Sivalingam, K.; Neese, F.; Chan, G. K.-L. Low-Energy Spectrum of Iron–Sulfur Clusters Directly from Many-Particle Quantum Mechanics. Nature Chemistry 2014, 6, 927–933.

Shafaat, H. S.; Griese, J. J.; Pantazis, D. A.; Roos, K.; Andersson, C. S.; Popović-Bijelić, A.; Gräslund, A.; Siegbahn, P. E. M.; Neese, F.; Lubitz, W.; Högbom, M.; Cox, N. Electronic Structural Flexibility of Heterobimetallic Mn/Fe Cofactors: R2lox and R2c Proteins. Journal of the American Chemical Society 2014, 136, 13399–13409.

Altun, A.; Breidung, J.; Neese, F.; Thiel, W. Correlated Ab Initio and Density Functional Studies on H₂ Activation by FeO⁺. Journal of Chemical Theory and Computation 2014, 10, 3807–3820.

Maganas, D.; Kristiansen, P.; Duda, L.-C.; Knop-Gericke, A.; DeBeer, S.; Schlögl, R.; Neese, F. Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-Ray Scattering Spectrum of CO₂. The Journal of Physical Chemistry C 2014, 118, 20163–20175.

Liu, W.; Christian, J. H.; Al-Oweini, R.; Bassil, B. S.; van Tol, J.; Atanasov, M.; Neese, F.; Dalal, N. S.; Kortz, U. Synthesis, Detailed Characterization, and Theoretical Understanding of Mononuclear Chromium(III)-Containing Polyoxotungstates [Cr^III(HX^VW₇O₂₈)₂]^13– (X = P, As) with Exceptionally Large Magnetic Anisotropy. Inorganic Chemistry 2014, 53, 9274–9283.

Cox, N.; Retegan, M.; Neese, F.; Pantazis, D. A.; Boussac, A.; Lubitz, W. Electronic Structure of the Oxygen-Evolving Complex in Photosystem II Prior to O-O Bond Formation. Science 2014, 345, 804–808.

Pantazis, D. A.; Neese, F. All‐Electron Basis Sets for Heavy Elements. Wiley Interdisciplinary Reviews: Computational Molecular Science 2014, 4, 363–374.

Krahe, O.; Bill, E.; Neese, F. Decay of Iron(V) Nitride Complexes By a N-N Bond‐Coupling Reaction in Solution: A Combined Spectroscopic and Theoretical Analysis. Angewandte Chemie International Edition 2014, 53, 8727–8731.

Pavošević, F.; Neese, F.; Valeev, E. F. Geminal-Spanning Orbitals Make Explicitly Correlated Reduced-Scaling Coupled-Cluster Methods Robust, Yet Simple. The Journal of Chemical Physics 2014, 141, 054106.

Bjornsson, R.; Lima, F. A.; Spatzal, T.; Weyhermüller, T.; Glatzel, P.; Bill, E.; Einsle, O.; Neese, F.; DeBeer, S. Identification of a Spin-Coupled Mo(III) in the Nitrogenase Iron–Molybdenum Cofactor. Chemical Science 2014, 5, 3096–3103.

Gansäuer, A.; Karbaum, P.; Schmauch, D.; Einig, M.; Shi, L.; Anoop, A.; Neese, F. Synthetic and Computational Evaluation of Regiodivergent Epoxide Opening for Diol and Polyol Synthesis. Chemistry – An Asian Journal 2014, 9, 2289–2294.

Song, J.; Klein, E. L.; Neese, F.; Ye, S. The Mechanism of Homogeneous CO₂ Reduction by Ni(Cyclam): Product Selectivity, Concerted Proton–Electron Transfer and C–O Bond Cleavage. Inorganic Chemistry 2014, 53, 7500–7507.

Sparta, M.; Neese, F. Chemical Applications Carried out by Local Pair Natural Orbital Based Coupled-Cluster Methods. Chemical Society Reviews 2014, 43, 5032–5041.

Schapiro, I.; Neese, F. SORCI for Photochemical and Thermal Reaction Paths: A Benchmark Study. Computational & Theoretical Chemistry 2014, 1040-1041, 84–98.

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.