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Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in<sup>57</sup>Fe Mössbauer Spectra
Sebastian Sinnecker, Leonardo D. Slep, Eckhard Bill, Frank Neese (2005). Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in<sup>57</sup>Fe Mössbauer Spectra. Inorganic Chemistry, 44(7), pp. 2245-2254, DOI: 10.1021/ic048609e.
Article169 days agoNonoxovanadium(IV) and Oxovanadium(V) Complexes with Mixed O, X, O-Donor Ligands (X = S, Se, P, or PO)
Tapan Kanti Paine, Thomas Weyhermüller, Leonardo D. Slep, Frank Neese, Eckhard Bill, E. Bothe, Karl Wieghardt, Phalguni Chaudhuri (2004). Nonoxovanadium(IV) and Oxovanadium(V) Complexes with Mixed O, X, O-Donor Ligands (X = S, Se, P, or PO). Inorganic Chemistry, 43(23), pp. 7324-7338, DOI: 10.1021/ic040052f.
Article169 days agoMixed-Valent {Fe<sup>IV</sup>(μ-O)(μ-carboxylato)<sub>2</sub>Fe<sup>III</sup>}<sup>3+</sup> Core
Leonardo D. Slep, Ana Mijovilovich, Wolfram Meyer‐Klaucke, Thomas Weyhermüller, Eckhard Bill, E. Bothe, Frank Neese, Karl Wieghardt (2003). Mixed-Valent {Fe<sup>IV</sup>(μ-O)(μ-carboxylato)<sub>2</sub>Fe<sup>III</sup>}<sup>3+</sup> Core. Journal of the American Chemical Society, 125(50), pp. 15554-15570, DOI: 10.1021/ja030377f.
Article169 days agoMagnetic circular dichroism spectroscopy of weakly exchange coupled transition metal dimers: A model study
Stergios Piligkos, Leonardo D. Slep, Thomas Weyhermüller, Phalguni Chaudhuri, Eckhard Bill, Frank Neese (2008). Magnetic circular dichroism spectroscopy of weakly exchange coupled transition metal dimers: A model study. Coordination Chemistry Reviews, 253(19-20), pp. 2352-2362, DOI: 10.1016/j.ccr.2008.10.014.
Article169 days agoBioinorganic Reaction Mechanisms: From High‐Valent Iron to Bioorganometallic Chemistry
Leonardo D. Slep, Frank Neese (2003). Bioinorganic Reaction Mechanisms: From High‐Valent Iron to Bioorganometallic Chemistry. Angewandte Chemie International Edition, 42(26), pp. 2942-2945, DOI: 10.1002/anie.200301649.
Article169 days ago