Publications

Benisvy, L.; Hammond, D.; Parker, D. J.; Davies, E. S.; Garner, C. D.; McMaster, J.; Wilson, C.; Neese, F.; Bothe, E.; Bittl, R.; Teutloff, C. Insights into the Nature of the Hydrogen Bonding of ^·Tyr₂₇₂ in Apo-Galactose Oxidase. Journal of Inorganic Biochemistry 2007, 101, 1859–1864.

Neese, F. Analytic Derivative Calculation of Electronic g-Tensors Based on Multireference Configuration Interaction Wavefunctions. Molecular Physics 2007, 105, 2507–2514.

Neese, F. Calculation of the Zero-Field Splitting Tensor on the Basis of Hybrid Density Functional and Hartree-Fock Theory. The Journal of Chemical Physics 2007, 127, 164112.

Petrenko, T.; Neese, F. Analysis and Prediction of Absorption Band Shapes, Fluorescence Band Shapes, Resonance Raman Intensities, and Excitation Profiles Using the Time-Dependent Theory of Electronic Spectroscopy. The Journal of Chemical Physics 2007, 127, 164319.

Grimme, S.; Neese, F. Double-Hybrid Density Functional Theory for Excited Electronic States of Molecules. The Journal of Chemical Physics 2007, 127, 154116.

Chlopek, K.; Muresan, N.; Neese, F.; Wieghardt, K. Electronic Structures of Five‐Coordinate Complexes of Iron Containing Zero, One, or Two π‐Radical Ligands: A Broken‐Symmetry Density Functional Theoretical Study. Chemistry – A European Journal 2007, 13, 8390–8403.

Kossmann, S.; Kirchner, B.; Neese, F. Performance of Modern Density Functional Theory for the Prediction of Hyperfine Structure: Meta-GGA and Double Hybrid Functionals. Molecular Physics 2007, 105, 2049–2071.

Petrenko, T.; DeBeer George, S.; Aliaga-Alcade, N.; Bill, E.; Mienert, B.; Xiao, Y.; Guo, Y. S.; Sturhahn, W.; Cramer, S. P.; Wieghardt, K.; Neese, F. Characterization of a Genuine Iron(V)−Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations. Journal of the American Chemical Society 2007, 129, 11053–11060.

Muresan, N.; Chlopek, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Bis(α-Diimine)Nickel Complexes:  Molecular and Electronic Structure of Three Members of the Electron-Transfer Series [Ni(L)₂]^z (z = 0, 1+, 2+) (L = 2-Phenyl-1,4-bis(Isopropyl)-1,4-Diazabutadiene). A Combined Experimental and Theoretical Study. Inorganic Chemistry 2007, 46, 5327–5337.

Duboc, C.; Phoeung, T.; Zein, S.; Pécaut, J.; Collomb, M.-N.; Neese, F. Origin of the Zero-Field Splitting in Mononuclear Octahedral Dihalide Mn^II Complexes:  An Investigation by Multifrequency High-Field Electron Paramagnetic Resonance and Density Functional Theory. Inorganic Chemistry 2007, 46, 4905–4916.

Lehnert, N.; Cornelissen, U.; Neese, F.; Ono, T.; Noguchi, Y.; Okamoto, K.-ichi; Fujisawa, K. Synthesis and Spectroscopic Characterization of Copper(II)−Nitrito Complexes with Hydrotris(Pyrazolyl)Borate and Related Coligands. Inorganic Chemistry 2007, 46, 3916–3933.

Sinnecker, S.; Svensen, N.; Barr, E. W.; Ye, S.; Bollinger Jr., J. M.; Neese, F.; Krebs, C. 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 2007, 129, 6168–6179.

Ray, K.; Petrenko, T.; Wieghardt, K.; Neese, F. Joint Spectroscopic and Theoretical Investigations of Transition Metal Complexes Involving non-Innocent Ligands. Dalton Transactions 2007, 2007, 1552–1566.

Carmieli, R.; Larsen, T. M.; Reed, G. H.; Zein, S.; Neese, F.; Goldfarb, D. The Catalytic Mn²⁺ Sites in the Enolase−Inhibitor Complex:  Crystallography, Single-Crystal EPR, and DFT Calculations. Journal of the American Chemical Society 2007, 129, 4240–4252.

Kirchner, B.; Wennmohs, F.; Ye, S.; Neese, F. Theoretical Bioinorganic Chemistry: the Electronic Structure Makes a Difference. Current Opinion in Chemical Biology 2007, 11, 134–141.

Neese, F.; Schwabe, T.; Grimme, S. Analytic Derivatives for Perturbatively Corrected “Double Hybrid” Density Functionals: Theory, Implementation, and Applications. The Journal of Chemical Physics 2007, 126, 124115.

Ray, K.; DeBeer George, S.; Solomon, E. I.; Wieghardt, K.; Neese, F. 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 2007, 13, 2783–2797.

Kokatam, S.; Ray, K.; Pap, J.; Bill, E.; Geiger, W. E.; LeSuer, R. J.; Rieger, P. H.; Weyhermüller, T.; Neese, F.; Wieghardt, K. 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 2007, 46, 1100–1111.

Neese, F.; Petrenko, T.; Ganyushin, D.; Olberich, G. Advanced Aspects of Ab Initio Theoretical Optical Spectroscopy of Transition Metal Complexes: Multiplets, Spin-Orbit Coupling and Resonance Raman Intensities. Coordination Chemistry Reviews 2007, 251, 288–327.

Petrenko, T.; Sturhahn, W.; Neese, F. First-Principles Calculation of Nuclear Resonance Vibrational Spectra. Hyperfine Interactions 2007, 175, 165–174.