Publications of Frank Neese

Duboc, C.; Ganyushin, D.; Sivalingam, K.; Collomb, M.-N.; Neese, F. Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory Versus Multireference Wave Function Approaches. The Journal of Physical Chemistry A 2010, 114, 10750–10758.

Kochem, A.; Orio, M.; Jarjayes, O.; Neese, F.; Thomas, F. Unsymmetrical One-Electron Oxidized Ni(II)–bis(Salicylidene) Complexes: a Protonation-Induced Shift of the Oxidation Site. Chemical Communications 2010, 46, 6765–6767.

Özbolat‐Schön, A.; Bode, M.; Schnakenburg, G.; Anoop, A.; van Gastel, M.; Neese, F.; Streubel, R. Insights into the Chemistry of Transient P‐Chlorophosphanyl Complexes. Angewandte Chemie International Edition 2010, 49, 6894–6898.

Kossmann, S.; Neese, F. Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method. Journal of Chemical Theory and Computation 2010, 6, 2325–2338.

Geng, C.; Ye, S.; Neese, F. Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes. Angewandte Chemie International Edition 2010, 49, 5717–5720.

Lee, N.; Petrenko, T.; Bergmann, U.; Neese, F.; DeBeer, S. Probing Valence Orbital Composition with Iron Kβ X-Ray Emission Spectroscopy. Journal of the American Chemical Society 2010, 132, 9715–9727.

Gennari, M.; Orio, M.; Pécaut, J.; Neese, F.; Collomb, M.-N.; Duboc, C. Reversible Apical Coordination of Imidazole between the Ni(III) and Ni(II) Oxidation States of a Dithiolate Complex: A Process Related to the Ni Superoxide Dismutase. Inorganic Chemistry 2010, 49, 6399–6401.

Radoul, M.; Sundararajan, M.; Potapov, A.; Riplinger, C.; Neese, F.; Goldfarb, D. Revisiting the Nitrosyl Complex of Myoglobin by High-Field Pulse EPR Spectroscopy and Quantum Mechanical Calculations. Physical Chemistry Chemical Physics 2010, 12, 7276–7289.

Orio, M.; Jarjayes, O.; Kanso, H.; Philouze, C.; Neese, F.; Thomas, F. X‐Ray Structures of Copper(II) and Nickel(II) Radical Salen Complexes: The Preference of Galactose Oxidase for Copper(II). Angewandte Chemie International Edition 2010, 49, 4989–4992.

Lassalle-Kaiser, B.; Hureau, C.; Pantazis, D. A.; Pushkar, Y.; Guillot, R.; Yachandra, V. K.; Yano, J.; Neese, F.; Anxolabéhère-Mallart, E. Activation of a Water Molecule Using a Mononuclear Mn Complex: from Mn-Aquo, to Mn-Hydroxo, to Mn-Oxyl Via Charge Compensation. Energy & Environmental Science 2010, 3, 924–938.

McNaughton, R. L.; Roemelt, M.; Chin, J. M.; Schrock, R. R.; Neese, F.; Hoffman, B. M. Experimental and Theoretical EPR Study of Jahn−Teller-Active [HIPTN₃N]MoL Complexes (L = N₂, CO, NH₃). Journal of the American Chemical Society 2010, 132, 8645–8656.

Vancoillie, S.; Chalupský, J.; Ryde, U.; Solomon, E. I.; Pierloot, K.; Neese, F.; Rulíšek, L. Multireference Ab Initio Calculations of g Tensors for Trinuclear Copper Clusters in Multicopper Oxidases. The Journal of Physical Chemistry B 2010, 114, 7692–7702.

Maganas, D.; Grigoropoulos, A.; Staniland, S. S.; Chatziefthimiou, S. D.; Harrison, A.; Robertson, N.; Kyritsis, P.; Neese, F. Tetrahedral and Square Planar Ni[(SPR₂)₂N]₂ Complexes, R = Ph & ⁱPr Revisited: Experimental and Theoretical Analysis of Interconversion Pathways, Structural Preferences, and Spin Delocalization. Inorganic Chemistry 2010, 49, 5079–5093.

Pantazis, D. A.; Krewald, V.; Orio, M.; Neese, F. Theoretical Magnetochemistry of Dinuclear Manganese Complexes: Broken Symmetry Density Functional Theory Investigation on the Influence of Bridging Motifs on Structure and Magnetism. Dalton Transactions 2010, 39, 4959–4967.

van Slageren, J.; Piligkos, S.; Neese, F. Magnetic Circular Dichroism Spectroscopy on the Cr₈ Antiferromagnetic Ring. Dalton Transactions 2010, 39, 4999–5004.

Grote, D.; Finke, C.; Kossmann, S.; Neese, F.; Sander, W. 3,4,5,6‐Tetrafluorophenylnitren‐2‐Yl: A Ground‐State Quartet Triradical. Chemistry – A European Journal 2010, 16, 4496–4506.

Ganyushin, D.; Gilka, N.; Taylor, P. R.; Marian, C. M.; Neese, F. The Resolution of the Identity Approximation for Calculations of Spin-Spin Contribution to Zero-Field Splitting Parameters. The Journal of Chemical Physics 2010, 132, 144111.

Ye, S.; Price, J. C.; Barr, E. W.; Green, M. T.; Bollinger Jr., J. M.; Krebs, C.; Neese, F. Cryoreduction of the NO-Adduct of Taurine:α-Ketoglutarate Dioxygenase (TauD) Yields an Elusive {FeNO}⁸ Species. Journal of the American Chemical Society 2010, 132, 4739–4751.

Ye, S.; Neese, F. The Unusual Electronic Structure of Dinitrosyl Iron Complexes. Journal of the American Chemical Society 2010, 132, 3646–3647.

DeBeer George, S.; Neese, F. Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-Ray Absorption Spectra. Inorganic Chemistry 2010, 49, 1849–1853.