Publications of Eckhard Bill

Journal Article (58)

2007
Journal Article
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.
2006
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
Berry, J. F.; Bill, E.; García-Serres, R.; Neese, F.; Weyhermüller, T.; Wieghardt, K. Effect of N-Methylation of Macrocyclic Amine Ligands on the Spin State of Iron(III):  A Tale of Two Fluoro Complexes. Inorganic Chemistry 2006, 45, 2027–2037.
2005
Journal Article
Lin, P.-C.; Puhar, A.; Türk, K.; Piligkos, S.; Bill, E.; Neese, F.; Steuber, J. A Vertebrate-Type Ferredoxin Domain in the Na+-Translocating NADH Dehydrogenase from Vibrio Cholerae. The Journal of Biological Chemistry 2005, 280, 22560–22563.
Journal Article
Aliaga-Alcade, N.; DeBeer George, S.; Mienert, B.; Bill, E.; Wieghardt, K.; Neese, F. The Geometric and Electronic Structure of [(Cyclam‐Acetato)Fe(N)]+: A Genuine Iron(V) Species with a Ground‐State Spin S=1/2. Angewandte Chemie International Edition 2005, 44, 2908–2912.
Journal Article
Blanchard, S.; Neese, F.; Bothe, E.; Bill, E.; Weyhermüller, T.; Wieghardt, K. Square Planar Vs Tetrahedral Coordination in Diamagnetic Complexes of Nickel(II) Containing Two Bidentate π-Radical Monoanions. Inorganic Chemistry 2005, 44, 3636–3656.
Journal Article
Sinnecker, S.; Slep, L. D.; Bill, E.; Neese, F. Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in 57Fe Mössbauer Spectra. Inorganic Chemistry 2005, 44, 2245–2254.
2004
Journal Article
Bill, E.; Bothe, E.; Chaudhuri, P.; Chlopek, K.; Herebian, D.; Kokatam, S.; Ray, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Molecular and Electronic Structure of Four‐ and Five‐Coordinate Cobalt Complexes Containing Two o‐Phenylenediamine‐ or Two o‐Aminophenol‐Type Ligands at Various Oxidation Levels: An Experimental, Density Functional, and Correlated Ab Initio Study. Chemistry – A European Journal 2004, 11, 204–224.
Journal Article
Paine, T. K.; Weyhermüller, T.; Slep, L. D.; Neese, F.; Bill, E.; Bothe, E.; Wieghardt, K.; Chaudhuri, P. Nonoxovanadium(IV) and Oxovanadium(V) Complexes with Mixed O, X, O-Donor Ligands (X = S, Se, P, or PO). Inorganic Chemistry 2004, 43, 7324–7338.
Journal Article
Türk, K.; Puhar, A.; Neese, F.; Bill, E.; Fritz, G.; Steuber, J. NADH Oxidation by the Na+-Translocating NADH:Quinone Oxidoreductase from Vibrio Cholerae: FUNCTIONAL ROLE OF THE NqrF SUBUNIT. The Journal of Biological Chemistry 2004, 279, 21349–21355.
Journal Article
García Serres, R.; Grapperhaus, C. A.; Bothe, E.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Structural, Spectroscopic, and Computational Study of an Octahedral, Non-Heme {Fe−NO}6-8 Series:  [Fe(NO)(Cyclam-Ac)]2+/+/0. Journal of the American Chemical Society 2004, 126, 5138–5153.
2003
Journal Article
Slep, L. D.; Mijovilovich, A.; Meyer-Klaucke, W.; Weyhermüller, T.; Bill, E.; Bothe, E.; Neese, F.; Wieghardt, K. Mixed-Valent {FeIV(μ-O)(μ-Carboxylato)2FeIII}3+ Core. Journal of the American Chemical Society 2003, 125, 15554–15570.
Journal Article
Gosh, P.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Noninnocence of the Ligand Glyoxal-bis(2-Mercaptoanil). The Electronic Structures of [Fe(Gma)]2, [Fe(Gma)(Py)]·Py, [Fe(Gma)(CN)]1-/0, [Fe(Gma)I], and [Fe(Gma)(PR3)n] (n = 1, 2). Experimental and Theoretical Evidence for “Excited State” Coordination. Journal of the American Chemical Society 2003, 125, 1293–1308.
2002
Journal Article
Li, M.; Bonnet, D.; Bill, E.; Neese, F.; Weyhermüller, T.; Blum, N.; Sellmann, D.; Wieghardt, K. Tuning the Electronic Structure of Octahedral Iron Complexes [FeL(X)] (L = 1-Alkyl-4,7-bis(4-Tert-Butyl-2-Mercaptobenzyl)-1,4,7-Triazacyclononane, X = Cl, CH3O, CN, NO). The S = 1/2 ⇌ S = 3/2 Spin Equilibrium of [FeLPr(NO)]. Inorganic Chemistry 2002, 41, 3444–3456.
2001
Journal Article
Grapperhaus, C. A.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Molecular and Electronic Structure of [MnVN(Cyclam−Acetato)]PF6. A Combined Experimental and DFT Study. Inorganic Chemistry 2001, 40, 4191–4198.

Book Chapter (1)

2012
Book Chapter
DeBeer, S.; van Gastel, M.; Bill, E.; Ye, S.; Petrenko, T.; Pantazis, D. A.; Neese, F. 4.5 Challenges in Molecular Energy Research. In Chemical Energy Storage; Schlögl, R., Ed.; Schlögl, R., Series ed.; Walter De Gruyter: Berlin, 2012.
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