Publications of Frank Neese

Journal Article (576)

2000
Journal Article
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.
Journal Article
Neese, F. Approximate Second-Order SCF Convergence for Spin Unrestricted Wavefunctions. Chemical Physics Letters 2000, 325, 93–98.
Journal Article
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 CuA 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.
Journal Article
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.
1999
Journal Article
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.
Journal Article
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.
1998
Journal Article
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.
Journal Article
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.
Journal Article
Neese, F.; Kappl, R.; Hüttermann, J.; Zumft, W. G.; Kroneck, P. M. H. Probing the Ground State of the Purple Mixed Valence CuA 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.
1997
Journal Article
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.
Journal Article
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.
1996
Journal Article
Farrar, J. A.; Neese, F.; Lappalainen, P.; Kroneck, P. H. M.; Saraste, M.; Zumft, W. G.; Thomson, A. J. The Electronic Structure of CuA:  A Novel Mixed-Valence Dinuclear Copper Electron-Transfer Center. Journal of the American Chemical Society 1996, 118, 11501–11514.
Journal Article
Neese, F.; Zumft, W. G.; Antholine, W. E.; Kroneck, P. M. H. The Purple Mixed-Valence CuA 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.
1995
Journal Article
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.
Journal Article
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.
Journal Article
Neese, F. The Program EPR. QCPE Bulletin 1995, 15, 5.

Book Chapter (24)

2014
Book Chapter
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., Eds.; Scott, R. A., Messerschmid, A., Nicolet, Y., Series Eds.; John Wiley & Sons: Hoboken, 2014.
2013
Book Chapter
Neese, F. Introduction to Ligand Field Theory. In Practical Approaches to Biological Inorganic Chemistry; Crichton, R. R., Louro, R. O., Eds.; Crichton, R. R., Louro, R. O., Series Eds.; Elsevier: Amsterdam, 2013; pp 23–51.
2012
Book Chapter
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., Eds.; Mingos, D. M. P., Day, P., Series Eds.; Structure and Bonding: Molecular Electronic Structures of Transition Metal Complexes II; Springer: Berlin, Heidelberg, 2012; Vol. 143, pp 149–220.
Book Chapter
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., Ed.; Schlögl, R., Series ed.; Walter De Gruyter: Berlin, 2012.
Go to Editor View