Publications of Shengfa Ye

Journal Article (69)

2016
Journal Article
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.
Journal Article
Christian, G. J.; Neese, F.; Ye, S. Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases. Inorganic Chemistry 2016, 55, 3853–3864.
Journal Article
Ye, S.; Bill, E.; Neese, F. Electronic Structures of the [Fe(N2)(SiPIPr3)]+1/0/–1 Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States. Inorganic Chemistry 2016, 55, 3468–3474.
2015
Journal Article
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.
Journal Article
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.
Journal Article
Mondal, B.; Song, J.; Neese, F.; Ye, S. Bio-Inspired Mechanistic Insights into CO2 Reduction. Current Opinion in Chemical Biology 2015, 25, 103–109.
2014
Journal Article
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.
Journal Article
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.
2013
Journal Article
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.
Journal Article
Xue, G.; Geng, C.; Ye, S.; Fiedler, A. T.; Neese, F.; Que Jr., L. Hydrogen-Bonding Effects on the Reactivity of [X–FeIII–O–FeIV═O] (X = OH, F) Complexes Toward C–H Bond Cleavage. Inorganic Chemistry 2013, 52, 3976–3984.
2012
Journal Article
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.
Journal Article
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.
Journal Article
Ye, S.; Riplinger, C.; Hansen, A.; Krebs, C.; Bollinger Jr., J. M.; Neese, F. Electronic Structure Analysis of the Oxygen‐Activation Mechanism by FeII‐ and α‐Ketoglutarate (ΑKG)‐Dependent Dioxygenases. Chemistry – A European Journal 2012, 18, 6555–6567.
Journal Article
Christian, G. J.; Ye, S.; Neese, F. Oxygen Activation in Extradiol Catecholate Dioxygenases – a Density Functional Study. Chemical Science 2012, 3, 1600–1611.
Journal Article
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.
2011
Journal Article
Neese, F.; Liakos, D. G.; Ye, S. Correlated Wavefunction Methods in Bioinorganic Chemistry. Journal of Biological Inorganic Chemistry 2011, 16, 821–829.
Journal Article
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.
2010
Journal Article
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.
Journal Article
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.
Journal Article
Ye, S.; Neese, F. The Unusual Electronic Structure of Dinitrosyl Iron Complexes. Journal of the American Chemical Society 2010, 132, 3646–3647.
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