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The last 5 uploaded publications
Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C–H bond activation transition state
Shengfa Ye, Frank Neese (2011). Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C–H bond activation transition state. Proceedings of the National Academy of Sciences, 108(4), pp. 1228-1233, DOI: 10.1073/pnas.1008411108.
Article169 days agoAccurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory
Shengfa Ye, Frank Neese (2010). Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory. Inorganic Chemistry, 49(3), pp. 772-774, DOI: 10.1021/ic902365a.
Article169 days agoCalibration of Modern Density Functional Theory Methods for the Prediction of <sup>57</sup>Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals
Michael Römelt, Shengfa Ye, Frank Neese (2008). Calibration of Modern Density Functional Theory Methods for the Prediction of <sup>57</sup>Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals. Inorganic Chemistry, 48(3), pp. 784-785, DOI: 10.1021/ic801535v.
Article169 days agoAnalysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes
Caiyun Geng, Shengfa Ye, Frank Neese (2010). Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes. Angewandte Chemie International Edition, 49(33), pp. 5717-5720, DOI: 10.1002/anie.201001850.
Article169 days agoSpectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from <i>Escherichia coli</i> and Its His99Ala Ligand Variant
Sebastian Sinnecker, Nina Svensen, Eric W. Barr, Shengfa Ye, J. Martin Bollinger, Frank Neese, Carsten Krebs (2007). Spectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from <i>Escherichia coli</i> and Its His99Ala Ligand Variant. Journal of the American Chemical Society, 129(19), pp. 6168-6179, DOI: 10.1021/ja067899q.
Article169 days ago