Publikationen von Shengfa Ye

Ye, S.; Neese, F.: The Unusual Electronic Structure of Dinitrosyl Iron Complexes. Journal of the American Chemical Society 132 (11), S. 3646 - 3647 (2010)

Ye, S.; Neese, F.: Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory. Inorganic Chemistry 49 (3), S. 772 - 774 (2010)

Ye, S.; Neese, F.; Ozarowski, A.; Smirnov, D.; Krzystek, J.; Telser, J.; Liao, J.-H.; Hung, C.-H.; Chu, W.-C.; Tsai, Y.-F. et al.; Wang, R.-C.; Chen, K.-Y.; Hsu, H.-F.: Family of V(III)-Tristhiolato Complexes Relevant to Functional Models of Vanadium Nitrogenase: Synthesis and Electronic Structure Investigations by Means of High-Frequency and -Field Electron Paramagnetic Resonance Coupled to Quantum Chemical Computations. Inorganic Chemistry 49 (3), S. 977 - 988 (2010)

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 (30), S. 6021 - 6036 (2009)

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 48 (3), S. 784 - 785 (2009)

Ye, S.; Neese, F.: Quantum chemical studies of C–H activation reactions by high-valent nonheme iron centers. Current Opinion in Chemical Biology 13 (1), S. 89 - 98 (2009)

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 14 (34), S. 10839 - 10851 (2008)

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), S. 6168 - 6179 (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), S. 134 - 141 (2007)

Ye, S.; Neese, F.: Spectroscopic and quantum chemical studies on the electronic structures of transition-metal complexes with coordinated radicals. Chemtracts 19 (2), S. 77 - 86 (2006)

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 (Hg. Schlögl, R.). Walter De Gruyter, Berlin (2012)

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, S. 119 - 147 (Hg. de Visser, S. P.). The Royal Society of Chemistry, London (2011)