| 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 | 271 | 2011 |
| 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 | 268 | 2010 |
| 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 | 264 | 2009 |
| 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 | 243 | 2007 |
| 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 | 239 | 2010 |
| 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 | 198 | 2014 |
| 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 | 186 | 2013 |
| 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 | 152 | 2007 |
| 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 | 147 | 2009 |
| Chemical energy storage S Ye, J Rossmeisl, M Rose, R Schomäcker, F Schüth, S Shaikhutdinov, ... Walter de Gruyter GmbH & Co KG, 2022 | 142 | 2022 |
| 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 | 138 | 2009 |
| 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 | 135 | 2008 |
| 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 | 131 | 2016 |
| 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 | 129 | 2005 |
| Bio-inspired mechanistic insights into CO2 reduction B Mondal, J Song, F Neese, S Ye Current opinion in chemical biology 25, 103-109, 2015 | 128 | 2015 |
| 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 | 126 | 2019 |
| 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 | 126 | 2017 |
| The unusual electronic structure of dinitrosyl iron complexes S Ye, F Neese Journal of the American Chemical Society 132 (11), 3646-3647, 2010 | 123 | 2010 |
| 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 | 116 | 2017 |
| 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 | 110 | 2015 |
