Publikationen von Frank Neese

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 124 (4), S. 602 - 614 (2002)

Neese, F.: Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory. The Journal of Chemical Physics 115 (24), S. 11080 - 11096 (2001)

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 40 (17), S. 4191 - 4198 (2001)

Neese, F.: Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes. The Journal of Physical Chemistry A 105 (17), S. 4290 - 4299 (2001)

Neese, F.: Configuration interaction calculation of electronic g tensors in transition metal complexes. International Journal of Quantum Chemistry 83 (3-4), S. 104 - 114 (2001)

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 122 (47), S. 11703 - 11724 (2000)

Neese, F.: Approximate second-order SCF convergence for spin unrestricted wavefunctions. Chemical Physics Letters 325 (1-3), S. 93 - 98 (2000)

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 267 (5), S. 1368 - 1381 (2000)

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 100 (1), S. 235 - 350 (2000)

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 38 (21), S. 4854 - 4860 (1999)

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 38 (8), S. 1847 - 1865 (1999)

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 37 (26), S. 6568 - 6582 (1998)

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 120 (49), S. 12829 - 12848 (1998)

Neese, F.; Kappl, R.; Hüttermann, J.; Zumft, W. G.; Kroneck, P. M. H.: Probing the ground state of the purple mixed valence Cu_A center in nitrous oxide reductase: a CW ENDOR (X-band) study of the ⁶⁵Cu, ¹⁵N-histidine labeled enzyme and interpretation of hyperfine couplings by molecular orbital calculations. Journal of Biological Inorganic Chemistry 3 (2), S. 53 - 67 (1998)

Farrar, J. A.; Grinter, R.; Neese, F.; Nelson, J.; Thomson, A. J.: The electronic structure of the mixed-valence copper dimer [Cu₂{N(CH₂CH₂N=CHCH=NCH₂CH₂)₃N}]³⁺. Journal of the Chemical Society, Dalton Transactions 1997 (21), S. 4083 - 4088 (1997)

Solomon, E. I.; Zhou, J.; Neese, F.; Pavel, E. G.: New insights from spectroscopy into the structure/function relationships of lipoxygenases. Chemistry & Biology 4 (11), S. 795 - 808 (1997)

Farrar, J. A.; Neese, F.; Lappalainen, P.; Kroneck, P. H. M.; Saraste, M.; Zumft, W. G.; Thomson, A. J.: The Electronic Structure of Cu_A:  A Novel Mixed-Valence Dinuclear Copper Electron-Transfer Center. Journal of the American Chemical Society 118 (46), S. 11501 - 11514 (1996)

Neese, F.; Zumft, W. G.; Antholine, W. E.; Kroneck, P. M. H.: The Purple Mixed-Valence Cu_A Center in Nitrous-oxide Reductase:  EPR of the Copper-63-, Copper-65-, and Both Copper-65- and [¹⁵N]Histidine-Enriched Enzyme and a Molecular Orbital Interpretation. Journal of the American Chemical Society 118 (36), S. 8692 - 8699 (1996)

Singh, R. J.; Hogg, N.; Neese, F.; Joseph, J.; Kalyanaraman, B.: TRAPPING OF NITRIC OXIDE FORMED DURING PHOTOLYSIS OF SODIUM NITROPRUSSIDE IN AQUEOUS AND LIPID PHASES: AN ELECTRON SPIN RESONANCE STUDY. Photochemistry and Photobiology 61 (4), S. 325 - 330 (1995)

Hogg, N.; Singh, R. J.; Joseph, J.; Neese, F.; Kalyanaraman, B.: Reactions of Nitric Oxide with Nitronyl Nitroxides and Oxygen: Prediction of Nitrite and Nitrate Formation by Kinetic Simulation. Free Radical Research 22 (1), S. 47 - 56 (1995)