Publications of Frank Neese
All genres
Journal Article (603)
2007
Journal Article
129 (19), pp. 6168 - 6179 (2007)
Spectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from Escherichia coli and Its His99Ala Ligand Variant. Journal of the American Chemical Society
Journal Article
2007 (16), pp. 1552 - 1566 (2007)
Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands. Dalton Transactions
Journal Article
129 (14), pp. 4240 - 4252 (2007)
The Catalytic Mn2+ Sites in the Enolase−Inhibitor Complex: Crystallography, Single-Crystal EPR, and DFT Calculations. Journal of the American Chemical Society
Journal Article
11 (2), pp. 134 - 141 (2007)
Theoretical bioinorganic chemistry: the electronic structure makes a difference. Current Opinion in Chemical Biology
Journal Article
126 (12), 124115 (2007)
Analytic derivatives for perturbatively corrected “double hybrid” density functionals: Theory, implementation, and applications. The Journal of Chemical Physics
Journal Article
13 (10), pp. 2783 - 2797 (2007)
Description of the Ground‐State Covalencies of the Bis(dithiolato) Transition‐Metal Complexes from X‐ray Absorption Spectroscopy and Time‐Dependent Density‐Functional Calculations. Chemistry – A European Journal
Journal Article
46 (4), pp. 1100 - 1111 (2007)
Molecular and Electronic Structure of Square-Planar Gold Complexes Containing Two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato Ligands: [Au(2L)2]1+/0/1-/2-. A Combined Experimental and Computational Study. Inorganic Chemistry
Journal Article
251 (3-4), pp. 288 - 327 (2007)
Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities. Coordination Chemistry Reviews
Journal Article
175, pp. 165 - 174 (2007)
First-principles calculation of nuclear resonance vibrational spectra. Hyperfine Interactions
Journal Article
2007 (6), pp. 816 - 821 (2007)
Fragmentation of the (Cyclam‐acetato)iron Azide Cation in the Gas Phase. European Journal of Inorganic Chemistry
Journal Article
129 (4), pp. 760 - 761 (2007)
Importance of the Anisotropic Exchange Interaction for the Magnetic Anisotropy of Polymetallic Systems. Journal of the American Chemical Society 2006
Journal Article
45 (26), pp. 11051 - 11059 (2006)
Multireference Ab Initio Calculations on Reaction Intermediates of the Multicopper Oxidases. Inorganic Chemistry
Journal Article
110 (44), pp. 12267 - 12275 (2006)
Spin−Spin Contributions to the Zero-Field Splitting Tensor in Organic Triplets, Carbenes and Biradicals - A Density Functional and Ab Initio Study. The Journal of Physical Chemistry A
Journal Article
128 (42), pp. 13901 - 13912 (2006)
Electronic Structure of Bis(imino)pyridine Iron Dichloride, Monochloride, and Neutral Ligand Complexes: A Combined Structural, Spectroscopic, and Computational Study. Journal of the American Chemical Society
Journal Article
128 (41), pp. 13515 - 13528 (2006)
Octahedral Non-Heme Oxo and Non-Oxo Fe(IV) Complexes: An Experimental/Theoretical Comparison. Journal of the American Chemical Society
Journal Article
11 (9), pp. 702 - 711 (2006)
A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry. Journal of Biological Inorganic Chemistry
Journal Article
45 (19), pp. 7877 - 7890 (2006)
Electronic Structure of Mononuclear Bis(1,2-diaryl-1,2-ethylenedithiolato)iron Complexes Containing a Fifth Cyanide or Phosphite Ligand: A Combined Experimental and Computational Study. Inorganic Chemistry
Journal Article
27 (12), pp. 1463 - 1475 (2006)
QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study. Journal of Computational Chemistry
Journal Article
45 (16), pp. 6298 - 6307 (2006)
Molecular and Electronic Structures of Tetrahedral Complexes of Nickel and Cobalt Containing N,N‘-Disubstituted, Bulky o-Diiminobenzosemiquinonate(1−) π-Radical Ligands. Inorganic Chemistry
Journal Article
128 (31), pp. 10213 - 10222 (2006)
Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study. Journal of the American Chemical Society