Publications
Journal Article (29)
2010
Journal Article
Neese, F.; Hydroquinoid Chromium Complexes Bearing an Acyclic Conjugated Bridge: Chromium-Templated Synthesis, Molecular Structure, and Haptotropic Metal Migration. Organometallics 2010, 29, 6172–6185.
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Journal Article
Neese, F. Correlated Ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method. The Journal of Physical Chemistry A 2010, 114, 11768–11781.
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Journal Article
Kollmar, C.; Neese, F. The Coupled Electron Pair Approximation: Variational Formulation and Spin Adaptation. Molecular Physics 2010, 108, 2449–2458.
Journal Article
Sivalingam, K.; ; 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.
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Neese, F.; Unsymmetrical One-Electron Oxidized Ni(II)–bis(Salicylidene) Complexes: a Protonation-Induced Shift of the Oxidation Site. Chemical Communications 2010, 46, 6765–6767.
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van Gastel, M.; Neese, F.; Insights into the Chemistry of Transient P‐Chlorophosphanyl Complexes. Angewandte Chemie International Edition 2010, 49, 6894–6898.
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Journal Article
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.
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Journal Article
Neese, F.; Probing Valence Orbital Composition with Iron Kβ X-Ray Emission Spectroscopy. Journal of the American Chemical Society 2010, 132, 9715–9727.
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Neese, F.; ; 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.
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Neese, F.; Revisiting the Nitrosyl Complex of Myoglobin by High-Field Pulse EPR Spectroscopy and Quantum Mechanical Calculations. Physical Chemistry Chemical Physics 2010, 12, 7276–7289.
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Journal Article
Neese, 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.
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Pantazis, D. A.; ; ; ; ; Neese, F.; 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.
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Roemelt, M.; ; ; Neese, F.; 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.
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Neese, F.; Multireference Ab Initio Calculations of g Tensors for Trinuclear Copper Clusters in Multicopper Oxidases. The Journal of Physical Chemistry B 2010, 114, 7692–7702.
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Maganas, D.; ; ; ; ; ; ; 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.
Journal Article
Pantazis, D. A.; ; ; 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.
Journal Article
Piligkos, S.; Neese, F. Magnetic Circular Dichroism Spectroscopy on the Cr8 Antiferromagnetic Ring. Dalton Transactions 2010, 39, 4999–5004.
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