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Shengfa Ye
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Nonheme oxo-iron (IV) intermediates form an oxyl radical upon approaching the C–H bond activation transition state
S Ye, F Neese
Proceedings of the National Academy of Sciences 108 (4), 1228-1233, 2011
2392011
Accurate modeling of spin-state energetics in spin-crossover systems with modern density functional theory
S Ye, F Neese
Inorganic chemistry 49 (3), 772-774, 2010
2132010
Analysis of reaction channels for alkane hydroxylation by nonheme iron (IV)–oxo complexes
C Geng, S Ye, F Neese
Angewandte Chemie International Edition 49 (33), 5717-5720, 2010
2052010
Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals.
M Römelt, S Ye, F Neese
Inorganic Chemistry 48 (3), 784-785, 2009
2042009
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 …
S Sinnecker, N Svensen, EW Barr, S Ye, JM Bollinger Jr, F Neese, ...
Journal of the American Chemical Society 129 (19), 6168-6179, 2007
2032007
The Mechanism of Homogeneous CO2 Reduction by Ni(cyclam): Product Selectivity, Concerted Proton–Electron Transfer and C–O Bond Cleavage
J Song, EL Klein, F Neese, S Ye
Inorganic chemistry 53 (14), 7500-7507, 2014
1582014
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
S Ye, CY Geng, S Shaik, F Neese
Physical Chemistry Chemical Physics 15 (21), 8017-8030, 2013
1422013
Theoretical bioinorganic chemistry: the electronic structure makes a difference
B Kirchner, F Wennmohs, S Ye, F Neese
Current opinion in chemical biology 11 (2), 134-141, 2007
1342007
Quantum Chemical studies of C–H activation reactions by high-valent nonheme iron centers
S Ye, F Neese
Current opinion in chemical biology 13 (1), 89-98, 2009
1252009
Three‐Spin System with a Twist: A Bis(semiquinonato)copper Complex with a Nonplanar Configuration at the Copper(II) Center
S Ye, B Sarkar, F Lissner, T Schleid, J van Slageren, J Fiedler, W Kaim
Angewandte Chemie International Edition 44 (14), 2103-2106, 2005
1222005
The electronic structure of iron corroles: a combined experimental and quantum chemical study
S Ye, T Tuttle, E Bill, L Simkhovich, Z Gross, W Thiel, F Neese
Chemistry–A European Journal 14 (34), 10839-10851, 2008
1202008
Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals
M Römelt, S Ye, F Neese
Inorganic Chemistry 48 (3), 784-785, 2009
1192009
The unusual electronic structure of dinitrosyl iron complexes
S Ye, F Neese
Journal of the American Chemical Society 132 (11), 3646-3647, 2010
1092010
Chemical energy storage
R Schlögl
Walter de Gruyter GmbH & Co KG, 2022
1052022
Spectroscopic Evidence for the Two C–H-Cleaving Intermediates of Aspergillus nidulans Isopenicillin N Synthase
E Tamanaha, B Zhang, Y Guo, W Chang, EW Barr, G Xing, J St. Clair, ...
Journal of the American Chemical Society 138 (28), 8862-8874, 2016
972016
Electronic Structure Analysis of the Oxygen‐Activation Mechanism by FeII‐ and α‐Ketoglutarate (αKG)‐Dependent Dioxygenases
S Ye, C Riplinger, A Hansen, C Krebs, JM Bollinger Jr, F Neese
Chemistry–A European Journal 18 (21), 6555-6567, 2012
952012
Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled …
B Mondal, F Neese, S Ye
Inorganic chemistry 54 (15), 7192-7198, 2015
832015
Bio-inspired mechanistic insights into CO2 reduction
B Mondal, J Song, F Neese, S Ye
Current opinion in chemical biology 25, 103-109, 2015
822015
Reversible C–C Bond Formation between Redox-Active Pyridine Ligands in Iron Complexes
TR Dugan, E Bill, KC MacLeod, GJ Christian, RE Cowley, WW Brennessel, ...
Journal of the American Chemical Society 134 (50), 20352-20364, 2012
792012
Nonclassical single-state reactivity of an oxo-iron (IV) complex confined to triplet pathways
C Kupper, B Mondal, J Serrano-Plana, I Klawitter, F Neese, M Costas, ...
Journal of the American Chemical Society 139 (26), 8939-8949, 2017
732017
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