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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
2622011
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
2532010
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
2482009
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
2322007
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
2282010
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
1882014
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
1742013
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
1502007
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
1412009
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
1312009
Chemical energy storage
S Ye, J Rossmeisl, M Rose, R Schomäcker, F Schüth, S Shaikhutdinov, ...
Walter de Gruyter GmbH & Co KG, 2022
1302022
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
1292008
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
1282005
The unusual electronic structure of dinitrosyl iron complexes
S Ye, F Neese
Journal of the American Chemical Society 132 (11), 3646-3647, 2010
1212010
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
1192016
Bio-inspired mechanistic insights into CO2 reduction
B Mondal, J Song, F Neese, S Ye
Current opinion in chemical biology 25, 103-109, 2015
1132015
Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers
F Neese, M Atanasov, G Bistoni, D Maganas, S Ye
Journal of the American Chemical Society 141 (7), 2814-2824, 2019
1102019
Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction
C Römelt, J Song, M Tarrago, JA Rees, M van Gastel, T Weyhermüller, ...
Inorganic Chemistry 56 (8), 4745-4750, 2017
1072017
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
1072012
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
1052017
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