Publikationen von Frank Neese
Alle Typen
Zeitschriftenartikel (592)
2003
Zeitschriftenartikel
7 (1), S. 125 - 135 (2003)
Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties. Current Opinion in Chemical Biology 2002
Zeitschriftenartikel
124 (39), S. 11737 - 11745 (2002)
Mechanism of the Six-Electron Reduction of Nitrite to Ammonia by Cytochrome c Nitrite Reductase. Journal of the American Chemical Society
Zeitschriftenartikel
337, S. 181 - 192 (2002)
Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory. Inorganica Chimica Acta
Zeitschriftenartikel
124 (36), S. 10810 - 10822 (2002)
Electronic Structure and Reactivity of Low-Spin Fe(III)−Hydroperoxo Complexes: Comparison to Activated Bleomycin. Journal of the American Chemical Society
Zeitschriftenartikel
362 (1-2), S. 170 - 178 (2002)
Efficient use of the resolution of the identity approximation in time-dependent density functional calculations with hybrid density functionals. Chemical Physics Letters
Zeitschriftenartikel
41 (16), S. 4179 - 4193 (2002)
Theoretical Evidence for the Singlet Diradical Character of Square Planar Nickel Complexes Containing Two o-Semiquinonato Type Ligands. Inorganic Chemistry
Zeitschriftenartikel
30 (4), S. 649 - 653 (2002)
Pentahaem cytochrome c nitrite reductase: reaction with hydroxylamine, a potential reaction intermediate and substrate. Biochemical Society Transactions
Zeitschriftenartikel
41 (16), S. 4295 - 4303 (2002)
o-Iminobenzosemiquinonato(1−) and o-Amidophenolato(2−) Complexes of Palladium(II) and Platinum(II): A Combined Experimental and Density Functional Theoretical Study. Inorganic Chemistry
Zeitschriftenartikel
124 (27), S. 8152 - 8162 (2002)
Electron-Mediating CuA Centers in Proteins: A Comparative High Field 1H ENDOR Study. Journal of the American Chemical Society
Zeitschriftenartikel
41 (13), S. 3444 - 3456 (2002)
Tuning the Electronic Structure of Octahedral Iron Complexes [FeL(X)] (L = 1-Alkyl-4,7-bis(4-tert-butyl-2-mercaptobenzyl)-1,4,7-triazacyclononane, X = Cl, CH3O, CN, NO). The S = 1/2 ⇌ S = 3/2 Spin Equilibrium of [FeLPr(NO)]. Inorganic Chemistry
Zeitschriftenartikel
269 (4), S. 1287 - 1292 (2002)
Inactivation of the Na+‐translocating NADH:ubiquinone oxidoreductase from Vibrio alginolyticus by reactive oxygen species. European Journal of Biochemistry
Zeitschriftenartikel
124 (4), S. 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
Zeitschriftenartikel
115 (24), S. 11080 - 11096 (2001)
Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory. The Journal of Chemical Physics
Zeitschriftenartikel
40 (17), S. 4191 - 4198 (2001)
Molecular and Electronic Structure of [MnVN(cyclam−acetato)]PF6. A Combined Experimental and DFT Study. Inorganic Chemistry
Zeitschriftenartikel
105 (17), S. 4290 - 4299 (2001)
Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes. The Journal of Physical Chemistry A
Zeitschriftenartikel
83 (3-4), S. 104 - 114 (2001)
Configuration interaction calculation of electronic g tensors in transition metal complexes. International Journal of Quantum Chemistry 2000
Zeitschriftenartikel
122 (47), S. 11703 - 11724 (2000)
Electronic Structure of Activated Bleomycin: Oxygen Intermediates in Heme versus Non-Heme Iron. Journal of the American Chemical Society
Zeitschriftenartikel
325 (1-3), S. 93 - 98 (2000)
Approximate second-order SCF convergence for spin unrestricted wavefunctions. Chemical Physics Letters
Zeitschriftenartikel
267 (5), S. 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
Zeitschriftenartikel
100 (1), S. 235 - 350 (2000)
Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes. Chemical Reviews