Zeitschriftenartikel (607)
2010
Zeitschriftenartikel
Ye, S.; Neese, 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 2010, 49, 977–988.
Zeitschriftenartikel
Neese, F.; Spin Interaction in Octahedral Zinc Complexes of Mono- and Diradical Schiff and Mannich Bases. Inorganic Chemistry 2010, 49, 646–658.
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Zeitschriftenartikel
Neese, F. Understanding the Zero-Field Splitting of Mononuclear Manganese(II) Complexes from Combined EPR Spectroscopy and Quantum Chemistry. Applied Magnetic Resonance 2010, 37, 229–245.
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Zeitschriftenartikel
Pantazis, D. A.; Neese, F. Density functional theory. Photosynthesis Research 2009, 102, 443–453.
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Zeitschriftenartikel
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.
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Zeitschriftenartikel
Liakos, D. G.; ; 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.
Zeitschriftenartikel
Neese, F.; ; ; ; 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.
Zeitschriftenartikel
Pantazis, D. A.; ; ; ; Neese, F.; ; Trinuclear Terpyridine Frustrated Spin System with a MnIV3O4 Core: Synthesis, Physical Characterization, and Quantum Chemical Modeling of Its Magnetic Properties. Inorganic Chemistry 2009, 48, 10281–10288.
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Zeitschriftenartikel
Neese, F. Calculation of Electronic g-Tensors using Coupled Cluster Theory. The Journal of Physical Chemistry A 2009, 113, 11541–11549.
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Zeitschriftenartikel
Neese, F. Comparison of two efficient approximate Hartee–Fock approaches. Chemical Physics Letters 2009, 481, 240–243.
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Zeitschriftenartikel
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.
Zeitschriftenartikel
Pantazis, D. A.; Neese, F. All-Electron Scalar Relativistic Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation 2009, 5, 2229–2238.
Zeitschriftenartikel
Neese, F.; ; 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.
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Zeitschriftenartikel
Pantazis, D. A.; ; ; ; ; ; 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.
Zeitschriftenartikel
Neese, F.; ; 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.
Zeitschriftenartikel
Pantazis, D. A.; ; 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.
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Zeitschriftenartikel
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.
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