Publikationen von Shengfa Ye

Zeitschriftenartikel (67)

2009
Zeitschriftenartikel
Sundararajan, M.; Ganyushin, D.; Ye, S.; Neese, F. Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes. Dalton Transactions 2009, 2009, 6021–6036.
Zeitschriftenartikel
Römelt, M.; Ye, S.; Neese, F. Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals. Inorganic Chemistry 2009, 48, 784–785.
Zeitschriftenartikel
Ye, S.; Neese, F. Quantum chemical studies of C–H activation reactions by high-valent nonheme iron centers. Current Opinion in Chemical Biology 2009, 13, 89–98.
2008
Zeitschriftenartikel
Ye, S.; Tuttle, T.; Bill, E.; Simkhovich, L.; Gross, Z.; Thiel, W.; Neese, F. The Electronic Structure of Iron Corroles: A Combined Experimental and Quantum Chemical Study. Chemistry – A European Journal 2008, 14, 10839–10851.
2007
Zeitschriftenartikel
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 2007, 129, 6168–6179.
Zeitschriftenartikel
Kirchner, B.; Wennmohs, F.; Ye, S.; Neese, F. Theoretical bioinorganic chemistry: the electronic structure makes a difference. Current Opinion in Chemical Biology 2007, 11, 134–141.
2006
Zeitschriftenartikel
Ye, S.; Neese, F. Spectroscopic and quantum chemical studies on the electronic structures of transition-metal complexes with coordinated radicals. Chemtracts 2006, 19, 77–86.

Buchkapitel (2)

2012
Buchkapitel
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., Hrsg.; Schlögl, R., Hrsg.; Walter De Gruyter: Berlin, 2012.
2011
Buchkapitel
Ye, S.; Christian, G. J.; Geng, C.; Neese, F. Theoretical Spectroscopies of Iron-Containing Enzymes and Biomimetics. In Iron-Containing Enzymes: Versatile Catalysts of Hydroxylation Reactions in Nature; de Visser, S. P., Hrsg.; de Visser, S. P., Hrsg.; The Royal Society of Chemistry: London, 2011; S 119–147.
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