Publikationen von 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 129 (14), S. 4240 - 4252 (2007)

Kirchner, B.; Wennmohs, F.; Ye, S.; Neese, F.: Theoretical bioinorganic chemistry: the electronic structure makes a difference. Current Opinion in Chemical Biology 11 (2), S. 134 - 141 (2007)

Neese, F.; Schwabe, T.; Grimme, S.: Analytic derivatives for perturbatively corrected “double hybrid” density functionals: Theory, implementation, and applications. The Journal of Chemical Physics 126 (12), 124115 (2007)

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 13 (10), S. 2783 - 2797 (2007)

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 46 (4), S. 1100 - 1111 (2007)

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 251 (3-4), S. 288 - 327 (2007)

Petrenko, T.; Sturhahn, W.; Neese, F.: First-principles calculation of nuclear resonance vibrational spectra. Hyperfine Interactions 175, S. 165 - 174 (2007)

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 (6), S. 816 - 821 (2007)

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 129 (4), S. 760 - 761 (2007)

Chalupský, J.; Neese, F.; Solomon, E. I.; Ryde, U.; Rulíšek, L.: Multireference Ab Initio Calculations on Reaction Intermediates of the Multicopper Oxidases. Inorganic Chemistry 45 (26), S. 11051 - 11059 (2006)

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 110 (44), S. 12267 - 12275 (2006)

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 128 (42), S. 13901 - 13912 (2006)

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 128 (41), S. 13515 - 13528 (2006)

Neese, F.: A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry. Journal of Biological Inorganic Chemistry 11 (9), S. 702 - 711 (2006)

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 45 (19), S. 7877 - 7890 (2006)

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 27 (12), S. 1463 - 1475 (2006)

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 45 (16), S. 6298 - 6307 (2006)

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 128 (31), S. 10213 - 10222 (2006)

Ganyushin, D.; Neese, F.: First-principles calculations of zero-field splitting parameters. The Journal of Chemical Physics 125 (2), 024103 (2006)

Berry, J. F.; Bill, E.; Bothe, E.; DeBeer George, S.; Mienert, B.; Neese, F.; Wieghardt, K.: An Octahedral Coordination Complex of Iron(VI). Science 312 (5782), S. 1937 - 1941 (2006)