Publications of Shengfa Ye

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

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

Ye, S.; Neese, F.; Ozarowski, A.; Smirnov, D.; Krzystek, J.; Telser, J.; Liao, J.-H.; Hung, C.-H.; Chu, W.-C.; Tsai, Y.-F.; 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 2010, 49, 977–988.

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.

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.

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.

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.

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.

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.

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.

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.

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., Ed.; de Visser, S. P., Series ed.; The Royal Society of Chemistry: London, 2011; pp 119–147.