Publications of Frank Neese

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 16 (15), pp. 4496 - 4506 (2010)

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 132 (14), 144111 (2010)

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 132 (13), pp. 4739 - 4751 (2010)

Ye, S.; Neese, F.: The Unusual Electronic Structure of Dinitrosyl Iron Complexes. Journal of the American Chemical Society 132 (11), pp. 3646 - 3647 (2010)

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 49 (4), pp. 1849 - 1853 (2010)

Ye, S.; Neese, F.: Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory. Inorganic Chemistry 49 (3), pp. 772 - 774 (2010)

Ye, S.; Neese, F.; Ozarowski, A.; Smirnov, D.; Krzystek, J.; Telser, J.; Liao, J.-H.; Hung, C.-H.; Chu, W.-C.; Tsai, Y.-F. et al.; Wang, R.-C.; Chen, K.-Y.; Hsu, H.-F.: Family of V(III)-Tristhiolato Complexes Relevant to Functional Models of Vanadium Nitrogenase: Synthesis and Electronic Structure Investigations by Means of High-Frequency and -Field Electron Paramagnetic Resonance Coupled to Quantum Chemical Computations. Inorganic Chemistry 49 (3), pp. 977 - 988 (2010)

Orio, M.; Philouze, C.; Jarjayes, O.; Neese, F.; Thomas, F.: Spin Interaction in Octahedral Zinc Complexes of Mono- and Diradical Schiff and Mannich Bases. Inorganic Chemistry 49 (2), pp. 646 - 658 (2010)

Duboc, C.; Collomb, M.-N.; Neese, F.: Understanding the Zero-Field Splitting of Mononuclear Manganese(II) Complexes from Combined EPR Spectroscopy and Quantum Chemistry. Applied Magnetic Resonance 37 (1-4), pp. 229 - 245 (2010)

Orio, M.; Pantazis, D. A.; Neese, F.: Density functional theory. Photosynthesis Research 102 (2-3), pp. 443 - 453 (2009)

Gansäuer, A.; Fleckhaus, A.; Lafont, M. A.; Okkel, A.; Kotsis, K.; Anoop, A.; Neese, F.: Catalysis via Homolytic Substitutions with C−O and Ti−O Bonds: Oxidative Additions and Reductive Eliminations in Single Electron Steps. Journal of the American Chemical Society 131 (46), pp. 16989 - 16999 (2009)

Liakos, D. G.; Ganyushin, D.; Neese, F.: A Multiconfigurational ab Initio Study of the Zero-Field Splitting in the Di- and Trivalent Hexaquo−Chromium Complexes. Inorganic Chemistry 48 (22), pp. 10572 - 10580 (2009)

Neese, F.; Schwabe, T.; Kossmann, S.; Schirmer, B.; Grimme, S.: Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics. Journal of Chemical Theory and Computation 5 (11), pp. 3060 - 3073 (2009)

Baffert, C.; Orio, M.; Pantazis, D. A.; Duboc, C.; Blackman, A. G.; Blondin, G.; Neese, F.; Deronzier, A.; Collomb, M.-N.: Trinuclear Terpyridine Frustrated Spin System with a Mn^IV₃O₄ Core: Synthesis, Physical Characterization, and Quantum Chemical Modeling of Its Magnetic Properties. Inorganic Chemistry 48 (21), pp. 10281 - 10288 (2009)

Gauss, J.; Kállay, M.; Neese, F.: Calculation of Electronic g-Tensors using Coupled Cluster Theory. The Journal of Physical Chemistry A 113 (43), pp. 11541 - 11549 (2009)

Kossmann, S.; Neese, F.: Comparison of two efficient approximate Hartee–Fock approaches. Chemical Physics Letters 481 (4-6), pp. 240 - 243 (2009)

Piligkos, S.; Slep, L. D.; Weyhermüller, T.; Chaudhuri, P.; Bill, E.; Neese, F.: Magnetic circular dichroism spectroscopy of weakly exchange coupled transition metal dimers: A model study. Coordination Chemistry Reviews 253 (19-20), pp. 2352 - 2362 (2009)

Pantazis, D. A.; Neese, F.: All-Electron Scalar Relativistic Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation 5 (9), pp. 2229 - 2238 (2009)

Astashkin, A. V.; Klein, E. L.; Ganyushin, D.; Johnson-Winters, K.; Neese, F.; Kappler, U.; Enemark, J. H.: Exchangeable oxygens in the vicinity of the molybdenum center of the high-pH form of sulfite oxidase and sulfite dehydrogenase. Physical Chemistry Chemical Physics 11 (31), pp. 6733 - 6742 (2009)

Pantazis, D. A.; Orio, M.; Petrenko, T.; Zein, S.; Lubitz, W.; Messinger, J.; Neese, F.: Structure of the oxygen-evolving complex of photosystem II: information on the S₂ state through quantum chemical calculation of its magnetic properties. Physical Chemistry Chemical Physics 11 (31), pp. 6788 - 6798 (2009)