Publikationen von Shengfa Ye

Tamanaha, E.; Zhang, B.; Guo, Y.; Chang, W.-c.; Barr, E. W.; Xing, G.; St. Clair, J.; Ye, S.; Neese, F.; Bollinger Jr., J. M. et al.; Krebs, C.: Spectroscopic Evidence for the Two C–H-Cleaving Intermediates of Aspergillus nidulans Isopenicillin N Synthase. Journal of the American Chemical Society 138 (28), S. 8862 - 8874 (2016)

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 55 (11), S. 5438 - 5444 (2016)

Christian, G. J.; Neese, F.; Ye, S.: Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases. Inorganic Chemistry 55 (8), S. 3853 - 3864 (2016)

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 55 (7), S. 3468 - 3474 (2016)

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 54 (15), S. 7192 - 7198 (2015)

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 6 (5), S. 2909 - 2921 (2015)

Mondal, B.; Song, J.; Neese, F.; Ye, S.: Bio-inspired mechanistic insights into CO₂ reduction. Current Opinion in Chemical Biology 25 (4), S. 103 - 109 (2015)

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 53 (14), S. 7500 - 7507 (2014)

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 43 (16), S. 6079 - 6086 (2014)

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 15 (21), S. 8017 - 8030 (2013)

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 52 (7), S. 3976 - 3984 (2013)

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 134 (50), S. 20352 - 20364 (2012)

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 8 (7), S. 2344 - 2351 (2012)

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 18 (21), S. 6555 - 6567 (2012)

Christian, G. J.; Ye, S.; Neese, F.: Oxygen activation in extradiol catecholate dioxygenases – a density functional study. Chemical Science 3 (5), S. 1600 - 1611 (2012)

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 51 (5), S. 2793 - 2805 (2012)

Neese, F.; Liakos, D. G.; Ye, S.: Correlated wavefunction methods in bioinorganic chemistry. Journal of Biological Inorganic Chemistry 16 (8), S. 821 - 829 (2011)

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 108 (4), S. 1228 - 1233 (2011)

Geng, C.; Ye, S.; Neese, F.: Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes. Angewandte Chemie International Edition 49 (33), S. 5717 - 5720 (2010)

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 132 (13), S. 4739 - 4751 (2010)