Publikationen von Frank Neese
Alle Typen
Zeitschriftenartikel (598)
2003
Zeitschriftenartikel
380 (5-6), S. 721 - 728 (2003)
Correlated ab initio calculation of electronic g-tensors using a sum over states formulation. Chemical Physics Letters
Zeitschriftenartikel
125 (36), S. 10997 - 11005 (2003)
Analysis and Interpretation of Metal-Radical Coupling in a Series of Square Planar Nickel Complexes: Correlated Ab Initio and Density Functional Investigation of [Ni(LISQ)2] (LISQ=3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-)). Journal of the American Chemical Society
Zeitschriftenartikel
42 (26), S. 2942 - 2945 (2003)
Bioinorganic Reaction Mechanisms: From High‐Valent Iron to Bioorganometallic Chemistry. Angewandte Chemie International Edition
Zeitschriftenartikel
125 (30), S. 9116 - 9128 (2003)
Molecular and Electronic Structures of Bis-(o-diiminobenzosemiquinonato)metal(II) Complexes (Ni, Pd, Pt), Their Monocations and -Anions, and of Dimeric Dications Containing Weak Metal−Metal Bonds. Journal of the American Chemical Society
Zeitschriftenartikel
118 (9), S. 3939 - 3948 (2003)
Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin–orbit coupling as studied by coupled perturbed Kohn–Sham theory. The Journal of Chemical Physics
Zeitschriftenartikel
125 (5), S. 1293 - 1308 (2003)
Noninnocence of the Ligand Glyoxal-bis(2-mercaptoanil). The Electronic Structures of [Fe(gma)]2, [Fe(gma)(py)]·py, [Fe(gma)(CN)]1-/0, [Fe(gma)I], and [Fe(gma)(PR3)n] (n = 1, 2). Experimental and Theoretical Evidence for “Excited State” Coordination. Journal of the American Chemical Society
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