Publications

Orio, M.; Pantazis, D. A.; Neese, F. Density Functional Theory. Photosynthesis Research 2009, 102, 443–453.

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 2009, 131, 16989–16999.

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 2009, 48, 10572–10580.

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 2009, 5, 3060–3073.

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 2009, 48, 10281–10288.

Gauss, J.; Kállay, M.; Neese, F. Calculation of Electronic g-Tensors Using Coupled Cluster Theory. The Journal of Physical Chemistry A 2009, 113, 11541–11549.

Kossmann, S.; Neese, F. Comparison of Two Efficient Approximate Hartee–Fock Approaches. Chemical Physics Letters 2009, 481, 240–243.

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 2009, 253, 2352–2362.

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

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 2009, 11, 6733–6742.

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 2009, 11, 6788–6798.

Neese, F.; Hansen, A.; Liakos, D. G. Efficient and Accurate Approximations to the Local Coupled Cluster Singles Doubles Method Using a Truncated Pair Natural Orbital Basis. The Journal of Chemical Physics 2009, 131, 064103.

Sundararajan, M.; Ganyushin, D.; Ye, S.; Neese, F. Multireference Ab Initio Studies of Zero-Field Splitting and Magnetic Circular Dichroism Spectra of Tetrahedral Co(II) Complexes. Dalton Transactions 2009, 2009, 6021–6036.

Orio, M.; Pantazis, D. A.; Petrenko, T.; Neese, F. Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory. Inorganic Chemistry 2009, 48, 7251–7260.

Riplinger, C.; Kao, J. P. Y.; Rosen, G. M.; Kathirvelu, V.; Eaton, G. R.; Eaton, S. S.; Kutateladze, A.; Neese, F. Interaction of Radical Pairs Through-Bond and Through-Space: Scope and Limitations of the Point−Dipole Approximation in Electron Paramagnetic Resonance Spectroscopy. Journal of the American Chemical Society 2009, 131, 10092–10106.

Cowley, R. E.; Bill, E.; Neese, F.; Brennessel, W. W.; Holland, P. L. Iron(II) Complexes with Redox-Active Tetrazene (RNNNNR) Ligands. Inorganic Chemistry 2009, 48, 4828–4836.

Klein, E. L.; Astashkin, A. V.; Ganyushin, D.; Riplinger, C.; Johnson-Winters, K.; Neese, F.; Enemark, J. H. Direct Detection and Characterization of Chloride in the Active Site of the Low-PH Form of Sulfite Oxidase Using Electron Spin Echo Envelope Modulation Spectroscopy, Isotopic Labeling, and Density Functional Theory Calculations. Inorganic Chemistry 2009, 48, 4743–4752.

Vancoillie, S.; Rulíšek, L.; Neese, F.; Pierloot, K. Theoretical Description of the Structure and Magnetic Properties of Nitroxide−Cu(II)−Nitroxide Spin Triads by Means of Multiconfigurational Ab Initio Calculations. The Journal of Physical Chemistry A 2009, 113, 6149–6157.

Neese, F.; Hansen, A.; Wennmohs, F.; Grimme, S. Accurate Theoretical Chemistry with Coupled Pair Models. Accounts of Chemical Research 2009, 42, 641–648.

Pantazis, D. A.; Orio, M.; Petrenko, T.; Zein, S.; Bill, E.; Lubitz, W.; Messinger, J.; Neese, F. A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition‐Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem II. Chemistry – A European Journal 2009, 15, 5108–5123.