Publications of Frank Neese

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 127 (16), 164319 (2007)

Grimme, S.; Neese, F.: Double-hybrid density functional theory for excited electronic states of molecules. The Journal of Chemical Physics 127 (15), 154116 (2007)

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 13 (30), pp. 8390 - 8403 (2007)

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 105 (15-16), pp. 2049 - 2071 (2007)

Petrenko, T.; DeBeer George, S.; Aliaga-Alcade, N.; Bill, E.; Mienert, B.; Xiao, Y.; Guo, Y.; Sturhahn, W.; Cramer, S. P.; Wieghardt, K. et al.; 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 129 (36), pp. 11053 - 11060 (2007)

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 46 (13), pp. 5327 - 5337 (2007)

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 46 (12), pp. 4905 - 4916 (2007)

Lehnert, N.; Cornelissen, U.; Neese, F.; Ono, T.; Noguchi, Y.; Okamoto, K.-i.; Fujisawa, K.: Synthesis and Spectroscopic Characterization of Copper(II)−Nitrito Complexes with Hydrotris(pyrazolyl)borate and Related Coligands. Inorganic Chemistry 46 (10), pp. 3916 - 3933 (2007)

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 129 (19), pp. 6168 - 6179 (2007)

Ray, K.; Petrenko, T.; Wieghardt, K.; Neese, F.: Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands. Dalton Transactions 2007 (16), pp. 1552 - 1566 (2007)

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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 288 - 327 (2007)

Petrenko, T.; Sturhahn, W.; Neese, F.: First-principles calculation of nuclear resonance vibrational spectra. Hyperfine Interactions 175, pp. 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), pp. 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), pp. 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), pp. 11051 - 11059 (2006)