Publications of Frank Neese

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.

Schröder, D.; Schwarz, H.; Aliaga‐Alcalde, N.; Neese, F. Fragmentation of the (Cyclam‐Acetato)Iron Azide Cation in the Gas Phase. European Journal of Inorganic Chemistry 2007, 2007, 816–821.

Piligkos, S.; Bill, E.; Collison, D.; McInnes, E. J. L.; Timco, G. A.; Weihe, H.; Winpenny, R. E. P.; Neese, F. Importance of the Anisotropic Exchange Interaction for the Magnetic Anisotropy of Polymetallic Systems. Journal of the American Chemical Society 2007, 129, 760–761.

Chalupský, J.; Neese, F.; Solomon, E. I.; Ryde, U.; Rulíšek, L. Multireference Ab Initio Calculations on Reaction Intermediates of the Multicopper Oxidases. Inorganic Chemistry 2006, 45, 11051–11059.

Sinnecker, S.; Neese, F. 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 2006, 110, 12267–12275.

Bart, S. C.; Chlopek, K.; Bill, E.; Bouwkamp, M. W.; Lobkovsky, E.; Neese, F.; Wieghardt, K.; Chirik, P. J. 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 2006, 128, 13901–13912.

Berry, J. F.; Bill, E.; Bothe, E.; Neese, F.; Wieghardt, K. Octahedral Non-Heme Oxo and Non-Oxo Fe(IV) Complexes:  An Experimental/Theoretical Comparison. Journal of the American Chemical Society 2006, 128, 13515–13528.

Neese, F. A Critical Evaluation of DFT, Including Time-Dependent DFT, Applied to Bioinorganic Chemistry. Journal of Biological Inorganic Chemistry 2006, 11, 702–711.

Patra, A. K.; Bill, E.; Bothe, E.; Chlopek, K.; Neese, F.; Weyhermüller, T.; Stobie, K.; Ward, M. D.; McCleverty, J. A.; Wieghardt, K. 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 2006, 45, 7877–7890.

Sinnecker, S.; Neese, F. 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 2006, 27, 1463–1475.

Chlopek, K.; Bothe, E.; Neese, F.; Weyhermüller, T.; Wieghardt, K. Molecular and Electronic Structures of Tetrahedral Complexes of Nickel and Cobalt Containing N,N‘-Disubstituted, Bulky o-Diiminobenzosemiquinonate(1−) π-Radical Ligands. Inorganic Chemistry 2006, 45, 6298–6307.

Neese, F. 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 2006, 128, 10213–10222.

Ganyushin, D.; Neese, F. First-Principles Calculations of Zero-Field Splitting Parameters. The Journal of Chemical Physics 2006, 125, 024103.

Berry, J. F.; Bill, E.; Bothe, E.; DeBeer George, S.; Mienert, B.; Neese, F.; Wieghardt, K. An Octahedral Coordination Complex of Iron(VI). Science 2006, 312, 1937–1941.