Publications

Slep, L. D.; Mijovilovich, A.; Meyer-Klaucke, W.; Weyhermüller, T.; Bill, E.; Bothe, E.; Neese, F.; Wieghardt, K. Mixed-Valent {Fe^IV(μ-O)(μ-Carboxylato)₂Fe^III}³⁺ Core. Journal of the American Chemical Society 2003, 125, 15554–15570.

Neese, F. An Improvement of the Resolution of the Identity Approximation for the Formation of the Coulomb Matrix. Journal of Computational Chemistry 2003, 24, 1740–1747.

Neese, F. A Spectroscopy Oriented Configuration Interaction Procedure. The Journal of Chemical Physics 2003, 119, 9428–9443.

Neese, F. Correlated Ab Initio Calculation of Electronic g-Tensors Using a Sum over States Formulation. Chemical Physics Letters 2003, 380, 721–728.

Herebian, D.; Wieghardt, K. E.; Neese, F. Analysis and Interpretation of Metal-Radical Coupling in a Series of Square Planar Nickel Complexes:  Correlated Ab Initio and Density Functional Investigation of [Ni(L^ISQ)₂] (L^ISQ=3,5-di-Tert-Butyl-o-Diiminobenzosemiquinonate(1-)). Journal of the American Chemical Society 2003, 125, 10997–11005.

Slep, L. D.; Neese, F. Bioinorganic Reaction Mechanisms: From High‐Valent Iron to Bioorganometallic Chemistry. Angewandte Chemie International Edition 2003, 42, 2942–2945.

Herebian, D.; Bothe, E.; Neese, F.; Weyhermüller, T.; Wieghardt, K. Molecular and Electronic Structures of Bis-(o-Diiminobenzosemiquinonato)Metal(II) Complexes (Ni, Pd, Pt), Their Monocations and -Anions, and of Dimeric Dications Containing Weak Metal−Metal Bonds. Journal of the American Chemical Society 2003, 125, 9116–9128.

Neese, F. Metal and Ligand Hyperfine Couplings in Transition Metal Complexes: The Effect of Spin–Orbit Coupling as Studied by Coupled Perturbed Kohn–Sham Theory. The Journal of Chemical Physics 2003, 118, 3939–3948.

Gosh, P.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Noninnocence of the Ligand Glyoxal-bis(2-Mercaptoanil). The Electronic Structures of [Fe(Gma)]₂, [Fe(Gma)(Py)]·Py, [Fe(Gma)(CN)]^1-/0, [Fe(Gma)I], and [Fe(Gma)(PR₃)_n] (n = 1, 2). Experimental and Theoretical Evidence for “Excited State” Coordination. Journal of the American Chemical Society 2003, 125, 1293–1308.

Neese, F. Quantum Chemical Calculations of Spectroscopic Properties of Metalloproteins and Model Compounds: EPR and Mössbauer Properties. Current Opinion in Chemical Biology 2003, 7, 125–135.

Solomon, E. I.; Davis, M. I.; Neese, F.; Pau, M. Y. M. Variable-Temperature Variable-Field Magnetic Circular Dichroism Combined with Electron Paramagnetic Resonance: Polarizations of Electronic Transitions in Solution. In Paramagnetic Resonance of Metallobiomolecules (ACS Symposium Series 858); Telser, J., Ed.; Telser, J., Series ed.; American Chemical Society: Washington DC, 2003; pp 328–339.