Publications of Shengfa Ye

Tamanaha, E.; Zhang, B.; Guo, Y.; Chang, W.-chen; Barr, E. W.; Xing, G.; St. Clair, J.; Ye, S.; Neese, F.; Bollinger Jr., J. M.; Krebs, C. Spectroscopic Evidence for the Two C–H-Cleaving Intermediates of Aspergillus Nidulans Isopenicillin N Synthase. Journal of the American Chemical Society 2016, 138, 8862–8874.

Mondal, B.; Neese, F.; Ye, S. Toward Rational Design of 3d Transition Metal Catalysts for CO₂ Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps. Inorganic Chemistry 2016, 55, 5438–5444.

Christian, G. J.; Neese, F.; Ye, S. Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases. Inorganic Chemistry 2016, 55, 3853–3864.

Ye, S.; Bill, E.; Neese, F. Electronic Structures of the [Fe(N₂)(SiP^IPr₃)]^+1/0/–1 Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States. Inorganic Chemistry 2016, 55, 3468–3474.

Mondal, B.; Neese, F.; Ye, S. Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO₂ Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study. Inorganic Chemistry 2015, 54, 7192–7198.

Ye, S.; Xue, G.; Krivokapic, I.; Petrenko, T.; Bill, E.; Que, Jr., L.; Neese, F. Magnetic Circular Dichroism and Computational Study of Mononuclear and Dinuclear Iron(IV) Complexes. Chemical Science 2015, 6, 2909–2921.

Mondal, B.; Song, J.; Neese, F.; Ye, S. Bio-Inspired Mechanistic Insights into CO₂ Reduction. Current Opinion in Chemical Biology 2015, 25, 103–109.

Song, J.; Klein, E. L.; Neese, F.; Ye, S. The Mechanism of Homogeneous CO₂ Reduction by Ni(Cyclam): Product Selectivity, Concerted Proton–Electron Transfer and C–O Bond Cleavage. Inorganic Chemistry 2014, 53, 7500–7507.

Geng, C.; Ye, S.; Neese, F. Does a Higher Metal Oxidation State Necessarily Imply Higher Reactivity Toward H-Atom Transfer? A Computational Study of C–H Bond Oxidation by High-Valent Iron-Oxo and -Nitrido Complexes. Dalton Transactions 2014, 43, 6079–6086.

Ye, S.; Geng, C.; Shaik, S.; Neese, F. Electronic Structure Analysis of Multistate Reactivity in Transition Metal Catalyzed Reactions: the Case of C–H Bond Activation by non-Heme Iron(IV)–Oxo Cores. Physical Chemistry Chemical Physics 2013, 15, 8017–8030.

Xue, G.; Geng, C.; Ye, S.; Fiedler, A. T.; Neese, F.; Que Jr., L. Hydrogen-Bonding Effects on the Reactivity of [X–Fe^III–O–Fe^IV═O] (X = OH, F) Complexes Toward C–H Bond Cleavage. Inorganic Chemistry 2013, 52, 3976–3984.

Dugan, T. R.; Bill, E.; MacLeod, K. C.; Christian, G. J.; Cowley, R. E.; Brennessel, W. W.; Ye, S.; Neese, F.; Holland, P. L. Reversible C–C Bond Formation between Redox-Active Pyridine Ligands in Iron Complexes. Journal of the American Chemical Society 2012, 134, 20352–20364.

Ye, S.; Neese, F. How Do Heavier Halide Ligands Affect the Signs and Magnitudes of the Zero-Field Splittings in Halogenonickel(II) Scorpionate Complexes? A Theoretical Investigation Coupled to Ligand-Field Analysis. Journal of Chemical Theory and Computation 2012, 8, 2344–2351.

Ye, S.; Riplinger, C.; Hansen, A.; Krebs, C.; Bollinger Jr., J. M.; Neese, F. Electronic Structure Analysis of the Oxygen‐Activation Mechanism by Fe^II‐ and α‐Ketoglutarate (ΑKG)‐Dependent Dioxygenases. Chemistry – A European Journal 2012, 18, 6555–6567.

Christian, G. J.; Ye, S.; Neese, F. Oxygen Activation in Extradiol Catecholate Dioxygenases – a Density Functional Study. Chemical Science 2012, 3, 1600–1611.

Desrochers, P. J.; Sutton, C. A.; Abrams, M. L.; Ye, S.; Neese, F.; Telser, J.; Ozarowski, A.; Krzystek, J. Electronic Structure of Nickel(II) and Zinc(II) Borohydrides from Spectroscopic Measurements and Computational Modeling. Inorganic Chemistry 2012, 51, 2793–2805.

Neese, F.; Liakos, D. G.; Ye, S. Correlated Wavefunction Methods in Bioinorganic Chemistry. Journal of Biological Inorganic Chemistry 2011, 16, 821–829.

Ye, S.; Neese, F. 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 of the United States of America 2011, 108, 1228–1233.

Geng, C.; Ye, S.; Neese, F. Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes. Angewandte Chemie International Edition 2010, 49, 5717–5720.

Ye, S.; Price, J. C.; Barr, E. W.; Green, M. T.; Bollinger Jr., J. M.; Krebs, C.; Neese, F. Cryoreduction of the NO-Adduct of Taurine:α-Ketoglutarate Dioxygenase (TauD) Yields an Elusive {FeNO}⁸ Species. Journal of the American Chemical Society 2010, 132, 4739–4751.