Publikationen von Frank Neese

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.

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 1998, 3, 53–67.

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, 1997, 4083–4088.

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

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 1996, 118, 11501–11514.

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 1996, 118, 8692–8699.

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 1995, 61, 325–330.

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 1995, 22, 47–56.

Neese, F. The Program EPR. QCPE Bulletin 1995, 15, 5.

Pantazis, D. A.; Cox, N.; Lubitz, W.; Neese, F. Oxygen‐evolving Photosystem II. In Encyclopedia of Inorganic and Bioinorganic Chemistry; Scott, R. A., Messerschmid, A., Nicolet, Y., Hrsg.; Scott, R. A., Messerschmid, A., Nicolet, Y., Hrsg.; John Wiley & Sons: Hoboken, 2014.

Neese, F. Introduction to Ligand Field Theory. In Practical Approaches to Biological Inorganic Chemistry; Crichton, R. R., Louro, R. O., Hrsg.; Crichton, R. R., Louro, R. O., Hrsg.; Elsevier: Amsterdam, 2013; S 23–51.

Atanasov, M.; Ganyushin, D.; Sivalingam, K.; Neese, F. A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions; Mingos, D. M. P., Day, P., Hrsg.; Mingos, D. M. P., Day, P., Hrsg.; Structure and Bonding: Molecular Electronic Structures of Transition Metal Complexes II; Springer: Berlin, Heidelberg, 2012; Bd. 143, S 149–220.

DeBeer, S.; van Gastel, M.; Bill, E.; Ye, S.; Petrenko, T.; Pantazis, D. A.; Neese, F. 4.5 Challenges in Molecular Energy Research. In Chemical Energy Storage; Schlögl, R., Hrsg.; Schlögl, R., Hrsg.; Walter De Gruyter: Berlin, 2012.