Publications of Frank Neese

Neese, F.; Olbrich, G. Efficient Use of the Resolution of the Identity Approximation in Time-Dependent Density Functional Calculations with Hybrid Density Functionals. Chemical Physics Letters 2002, 362, 170–178.

Bachler, V.; Olbrich, G.; Neese, F.; Wieghardt, K. Theoretical Evidence for the Singlet Diradical Character of Square Planar Nickel Complexes Containing Two o-Semiquinonato Type Ligands. Inorganic Chemistry 2002, 41, 4179–4193.

Rudolf, M.; Einsle, O.; Neese, F.; Kroneck, P. M. H. Pentahaem Cytochrome c Nitrite Reductase: Reaction with Hydroxylamine, a Potential Reaction Intermediate and Substrate. Biochemical Society Transactions 2002, 30, 649–653.

Sun, X.; Chun, H.; Hildenbrand, K.; Bothe, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. o-Iminobenzosemiquinonato(1−) and o-Amidophenolato(2−) Complexes of Palladium(II) and Platinum(II):  A Combined Experimental and Density Functional Theoretical Study. Inorganic Chemistry 2002, 41, 4295–4303.

Epel, B.; Slutter, C. S.; Neese, F.; Kroneck, P. M. H.; Zumft, W. G.; Pecht, I.; Farver, O.; Lu, Y.; Goldfarb, D. Electron-Mediating Cu_A Centers in Proteins:  A Comparative High Field ¹H ENDOR Study. Journal of the American Chemical Society 2002, 124, 8152–8162.

Li, M.; Bonnet, D.; Bill, E.; Neese, F.; Weyhermüller, T.; Blum, N.; Sellmann, D.; Wieghardt, K. Tuning the Electronic Structure of Octahedral Iron Complexes [FeL(X)] (L = 1-Alkyl-4,7-bis(4-Tert-Butyl-2-Mercaptobenzyl)-1,4,7-Triazacyclononane, X = Cl, CH₃O, CN, NO). The S = 1/2 ⇌ S = 3/2 Spin Equilibrium of [FeL^Pr(NO)]. Inorganic Chemistry 2002, 41, 3444–3456.

Steuber, J.; Rufibach, M.; Fritz, G.; Neese, F.; Dimroth, P. Inactivation of the Na⁺‐Translocating NADH:Ubiquinone Oxidoreductase from Vibrio Alginolyticus by Reactive Oxygen Species. European Journal of Biochemistry 2002, 269, 1287–1292.

Davis, M. I.; Orville, A. M.; Neese, F.; Zaleski, J. M.; Lipscomb, J. D.; Solomon, E. I. Spectroscopic and Electronic Structure Studies of Protocatechuate 3,4-Dioxygenase:  Nature of Tyrosinate−Fe(III) Bonds and Their Contribution to Reactivity. Journal of the American Chemical Society 2002, 124, 602–614.

Neese, F. Prediction of Electron Paramagnetic Resonance g Values Using Coupled Perturbed Hartree–Fock and Kohn–Sham Theory. The Journal of Chemical Physics 2001, 115, 11080–11096.

Grapperhaus, C. A.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Molecular and Electronic Structure of [Mn^VN(Cyclam−Acetato)]PF₆. A Combined Experimental and DFT Study. Inorganic Chemistry 2001, 40, 4191–4198.

Neese, F. Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes. The Journal of Physical Chemistry A 2001, 105, 4290–4299.

Neese, F. Configuration Interaction Calculation of Electronic g Tensors in Transition Metal Complexes. International Journal of Quantum Chemistry 2001, 83, 104–114.

Neese, F.; Zaleski, J. M.; Zaleski, K. L.; Solomon, E. I. Electronic Structure of Activated Bleomycin:  Oxygen Intermediates in Heme Versus Non-Heme Iron. Journal of the American Chemical Society 2000, 122, 11703–11724.

Neese, F. Approximate Second-Order SCF Convergence for Spin Unrestricted Wavefunctions. Chemical Physics Letters 2000, 325, 93–98.

Charnock, J. M.; Dreusch, A.; Körner, H.; Neese, F.; Nelson, J.; Kannt, A.; Michel, H.; Garner, C. D.; Kroneck, P. M. H.; Zumft, W. G. Structural Investigations of the Cu_A Centre of Nitrous Oxide Reductase from Pseudomonas Stutzeri by Site‐Directed Mutagenesis and X‐Ray Absorption Spectroscopy. European Journal of Biochemistry 2000, 267, 1368–1381.

Solomon, E. I.; Brunold, T. C.; Davis, M. I.; Kemsley, J. N.; Lee, S.-K.; Lehnert, N.; Neese, F.; Skulan, A. J.; Yang, Y.-S.; Zhou, J. Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes. Chemical Reviews 2000, 100, 235–350.

Neese, F.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. Relationship between the Dipole Strength of Ligand Pre-Edge Transitions and Metal−Ligand Covalency. Inorganic Chemistry 1999, 38, 4854–4860.

Neese, F.; Solomon, E. I. MCD C-Term Signs, Saturation Behavior, and Determination of Band Polarizations in Randomly Oriented Systems with Spin S ≥ 1/2. Applications to S = 1/2 and S = 5/2. Inorganic Chemistry 1999, 38, 1847–1865.

Neese, F.; Solomon, E. I. Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric Complexes. Inorganic Chemistry 1998, 37, 6568–6582.

Neese, F.; Solomon, E. I. Detailed Spectroscopic and Theoretical Studies on [Fe(EDTA)(O₂)]^3-:  Electronic Structure of the Side-on Ferric−Peroxide Bond and Its Relevance to Reactivity. Journal of the American Chemical Society 1998, 120, 12829–12848.