Publications of Frank Neese
All genres
Journal Article (598)
2001
Journal Article
Neese, F. Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes. The Journal of Physical Chemistry A 2001, 105, 4290–4299.
Journal Article
Neese, F. Configuration Interaction Calculation of Electronic g Tensors in Transition Metal Complexes. International Journal of Quantum Chemistry 2001, 83, 104–114.
2000
Journal Article
Neese, F.; ; ; 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
Neese, F.; ; ; ; ; ; 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.
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Journal Article
Neese, F.; ; ; Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes. Chemical Reviews 2000, 100, 235–350.
; ; ; ; ; ; 1999
Journal Article
Neese, F.; ; ; Relationship between the Dipole Strength of Ligand Pre-Edge Transitions and Metal−Ligand Covalency. Inorganic Chemistry 1999, 38, 4854–4860.
Journal Article
Neese, F.; 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.; 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.; 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.; ; ; ; 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
Neese, F.; ; 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.
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Journal Article
Neese, F.; New Insights from Spectroscopy into the Structure/Function Relationships of Lipoxygenases. Chemistry & Biology 1997, 4, 795–808.
; ; 1996
Journal Article
Neese, F.; ; ; ; ; The Electronic Structure of CuA: A Novel Mixed-Valence Dinuclear Copper Electron-Transfer Center. Journal of the American Chemical Society 1996, 118, 11501–11514.
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Journal Article
Neese, F.; ; ; 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
Neese, F.; ; 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.
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Journal Article
Neese, F.; 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.
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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; , , , Eds.; , , , Series Eds.; John Wiley & Sons: Hoboken, 2014.
2013
Book Chapter
Neese, F. Introduction to Ligand Field Theory. In Practical Approaches to Biological Inorganic Chemistry; , , Eds.; , , Series Eds.; Elsevier: Amsterdam, 2013; pp 23–51.