Publikationen von Frank Neese
Alle Typen
Zeitschriftenartikel (630)
2005
Zeitschriftenartikel
579 (21), S. 4605 - 4609 (2005)
NosX function connects to nitrous oxide (N2O) reduction by affecting the CuZ center of NosZ and its activity in vivo. FEBS Letters
Zeitschriftenartikel
44 (33), S. 5314 - 5317 (2005)
Phenoxyl Radicals Hydrogen‐Bonded to Imidazolium: Analogues of Tyrosyl D. of Photosystem II: High‐Field EPR and DFT Studies. Angewandte Chemie International Edition
Zeitschriftenartikel
44 (15), S. 5345 - 5360 (2005)
Electronic Structure of Square Planar Bis(benzene-1,2-dithiolato)metal Complexes [M(L)2]z (z = 2−, 1−, 0; M = Ni, Pd, Pt, Cu, Au): An Experimental, Density Functional, and Correlated ab Initio Study. Inorganic Chemistry
Zeitschriftenartikel
280 (24), S. 22560 - 22563 (2005)
A Vertebrate-type Ferredoxin Domain in the Na+-translocating NADH Dehydrogenase from Vibrio cholerae. The Journal of Biological Chemistry
Zeitschriftenartikel
44 (19), S. 2908 - 2912 (2005)
The Geometric and Electronic Structure of [(cyclam‐acetato)Fe(N)]+: A Genuine Iron(V) Species with a Ground‐State Spin S=1/2. Angewandte Chemie International Edition
Zeitschriftenartikel
44 (10), S. 3636 - 3656 (2005)
Square Planar vs Tetrahedral Coordination in Diamagnetic Complexes of Nickel(II) Containing Two Bidentate π-Radical Monoanions. Inorganic Chemistry
Zeitschriftenartikel
10 (5), S. 231 - 238 (2005)
Dimanganese catalase—spectroscopic parameters from broken-symmetry density functional theory of the superoxidized MnIII/MnIV state. Journal of Biological Inorganic Chemistry
Zeitschriftenartikel
44 (8), S. 2570 - 2572 (2005)
Spin Density Distribution in Five- and Six-Coordinate Iron(II)−Porphyrin NO Complexes Evidenced by Magnetic Circular Dichroism Spectroscopy. Inorganic Chemistry
Zeitschriftenartikel
127 (16), S. 5840 - 5853 (2005)
Toward Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry: A QM/MM Study of Its EPR and Mössbauer Parameters. Journal of the American Chemical Society
Zeitschriftenartikel
44 (7), S. 2245 - 2254 (2005)
Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in 57Fe Mössbauer Spectra. Inorganic Chemistry
Zeitschriftenartikel
44 (6), S. 1826 - 1836 (2005)
Spectroscopy of Non-Heme Iron Thiolate Complexes: Insight into the Electronic Structure of the Low-Spin Active Site of Nitrile Hydratase. Inorganic Chemistry
Zeitschriftenartikel
44 (5), S. 1290 - 1301 (2005)
Determination of the g-Tensors and Their Orientations for cis,trans-(L-N2S2)MoVOX (X = Cl, SCH2Ph) by Single-Crystal EPR Spectroscopy and Molecular Orbital Calculations. Inorganic Chemistry
Zeitschriftenartikel
127 (12), S. 4403 - 4415 (2005)
The Electronic Structure of the Isoelectronic, Square-Planar Complexes [FeII(L)2]2- and [CoIII(LBu)2]- (L2- and (LBu)2- = Benzene-1,2-dithiolates): An Experimental and Density Functional Theoretical Study. Journal of the American Chemical Society
Zeitschriftenartikel
109 (8), S. 3606 - 3615 (2005)
Calculating Absorption Shifts for Retinal Proteins: Computational Challenges. The Journal of Physical Chemistry B
Zeitschriftenartikel
122 (20), 204107 (2005)
Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations. The Journal of Chemical Physics
Zeitschriftenartikel
33 (1), S. 7 - 11 (2005)
EPR experiments to elucidate the structure of the ready and unready states of the [NiFe] hydrogenase of Desulfovibrio vulgaris Miyazaki F. Biochemical Society Transactions
Zeitschriftenartikel
122 (4), 044110 (2005)
Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+. The Journal of Chemical Physics
Zeitschriftenartikel
122 (3), 034107 (2005)
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g -tensor calculations. The Journal of Chemical Physics 2004
Zeitschriftenartikel
11 (1), S. 204 - 224 (2004)
Molecular and Electronic Structure of Four‐ and Five‐Coordinate Cobalt Complexes Containing Two o‐Phenylenediamine‐ or Two o‐Aminophenol‐Type Ligands at Various Oxidation Levels: An Experimental, Density Functional, and Correlated ab initio Study. Chemistry – A European Journal
Zeitschriftenartikel
43 (23), S. 7324 - 7338 (2004)
Nonoxovanadium(IV) and Oxovanadium(V) Complexes with Mixed O, X, O-Donor Ligands (X = S, Se, P, or PO). Inorganic Chemistry