Publications of Frank Neese
All genres
Journal Article (602)
2002
Journal Article
269 (4), pp. 1287 - 1292 (2002)
Inactivation of the Na+‐translocating NADH:ubiquinone oxidoreductase from Vibrio alginolyticus by reactive oxygen species. European Journal of Biochemistry
Journal Article
124 (4), pp. 602 - 614 (2002)
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 2001
Journal Article
115 (24), pp. 11080 - 11096 (2001)
Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory. The Journal of Chemical Physics
Journal Article
40 (17), pp. 4191 - 4198 (2001)
Molecular and Electronic Structure of [MnVN(cyclam−acetato)]PF6. A Combined Experimental and DFT Study. Inorganic Chemistry
Journal Article
105 (17), pp. 4290 - 4299 (2001)
Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes. The Journal of Physical Chemistry A
Journal Article
83 (3-4), pp. 104 - 114 (2001)
Configuration interaction calculation of electronic g tensors in transition metal complexes. International Journal of Quantum Chemistry 2000
Journal Article
122 (47), pp. 11703 - 11724 (2000)
Electronic Structure of Activated Bleomycin: Oxygen Intermediates in Heme versus Non-Heme Iron. Journal of the American Chemical Society
Journal Article
325 (1-3), pp. 93 - 98 (2000)
Approximate second-order SCF convergence for spin unrestricted wavefunctions. Chemical Physics Letters
Journal Article
267 (5), pp. 1368 - 1381 (2000)
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
Journal Article
100 (1), pp. 235 - 350 (2000)
Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes. Chemical Reviews 1999
Journal Article
38 (21), pp. 4854 - 4860 (1999)
Relationship between the Dipole Strength of Ligand Pre-Edge Transitions and Metal−Ligand Covalency. Inorganic Chemistry
Journal Article
38 (8), pp. 1847 - 1865 (1999)
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 1998
Journal Article
37 (26), pp. 6568 - 6582 (1998)
Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric Complexes. Inorganic Chemistry
Journal Article
120 (49), pp. 12829 - 12848 (1998)
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
Journal Article
3 (2), pp. 53 - 67 (1998)
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 1997
Journal Article
1997 (21), pp. 4083 - 4088 (1997)
The electronic structure of the mixed-valence copper dimer [Cu2{N(CH2CH2N=CHCH=NCH2CH2)3N}]3+. Journal of the Chemical Society, Dalton Transactions
Journal Article
4 (11), pp. 795 - 808 (1997)
New insights from spectroscopy into the structure/function relationships of lipoxygenases. Chemistry & Biology 1996
Journal Article
118 (46), pp. 11501 - 11514 (1996)
The Electronic Structure of CuA: A Novel Mixed-Valence Dinuclear Copper Electron-Transfer Center. Journal of the American Chemical Society
Journal Article
118 (36), pp. 8692 - 8699 (1996)
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 1995
Journal Article
61 (4), pp. 325 - 330 (1995)
TRAPPING OF NITRIC OXIDE FORMED DURING PHOTOLYSIS OF SODIUM NITROPRUSSIDE IN AQUEOUS AND LIPID PHASES: AN ELECTRON SPIN RESONANCE STUDY. Photochemistry and Photobiology