Publications of Frank Neese
All genres
Journal Article (601)
2005
Journal Article
44 (7), pp. 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
Journal Article
44 (6), pp. 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
Journal Article
44 (5), pp. 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
Journal Article
127 (12), pp. 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
Journal Article
109 (8), pp. 3606 - 3615 (2005)
Calculating Absorption Shifts for Retinal Proteins: Computational Challenges. The Journal of Physical Chemistry B
Journal Article
122 (20), 204107 (2005)
Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations. The Journal of Chemical Physics
Journal Article
33 (1), pp. 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
Journal Article
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
Journal Article
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
Journal Article
11 (1), pp. 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
Journal Article
43 (23), pp. 7324 - 7338 (2004)
Nonoxovanadium(IV) and Oxovanadium(V) Complexes with Mixed O, X, O-Donor Ligands (X = S, Se, P, or PO). Inorganic Chemistry
Journal Article
42 (51), pp. S187 - S198 (2004)
Sum‐over‐states based multireference ab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study. Magnetic Resonance in Chemistry
Journal Article
126 (37), pp. 11733 - 11745 (2004)
Carboxylate Binding in Copper Histidine Complexes in Solution and in Zeolite Y: X- and W-band Pulsed EPR/ENDOR Combined with DFT Calculations. Journal of the American Chemical Society
Journal Article
120 (20), pp. 9473 - 9486 (2004)
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 the hexaquoferrous cation [Fe(H2O)6]2+. The Journal of Chemical Physics
Journal Article
279 (20), pp. 21349 - 21355 (2004)
NADH Oxidation by the Na+-translocating NADH:Quinone Oxidoreductase from Vibrio cholerae: FUNCTIONAL ROLE OF THE NqrF SUBUNIT. The Journal of Biological Chemistry
Journal Article
126 (16), pp. 5138 - 5153 (2004)
Structural, Spectroscopic, and Computational Study of an Octahedral, Non-Heme {Fe−NO}6-8 Series: [Fe(NO)(cyclam-ac)]2+/+/0. Journal of the American Chemical Society
Journal Article
65 (4), pp. 781 - 785 (2004)
Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems. Journal of Physics and Chemistry of Solids
Journal Article
126 (8), pp. 2613 - 2622 (2004)
Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory: Application to a MnIII/MnIV Model Compound. Journal of the American Chemical Society
Journal Article
126 (10), pp. 3280 - 3290 (2004)
Hydrogen Bond Geometries from Electron Paramagnetic Resonance and Electron−Nuclear Double Resonance Parameters: Density Functional Study of Quinone Radical Anion−Solvent Interactions. Journal of the American Chemical Society
Journal Article
126 (7), pp. 2237 - 2246 (2004)
Electronic Structure of the Cysteine Thiyl Radical: A DFT and Correlated ab Initio Study. Journal of the American Chemical Society