| 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 | 203 | 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 | 192 | 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 | 176 | 2009 |
| 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 | 175 | 2010 |
| 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 | 172 | 2007 |
| 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 | 131 | 2007 |
| 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 | 129 | 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 | 114 | 2013 |
| 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 | 113 | 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 | 112 | 2008 |
| 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 | 110 | 2005 |
| 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 | 104 | 2009 |
| The unusual electronic structure of dinitrosyl iron complexes S Ye, F Neese Journal of the American Chemical Society 132 (11), 3646-3647, 2010 | 96 | 2010 |
| Chemical energy storage A Aho, M Antonietti, S Arndt, M Behrens, E Bill, A Brandner, G Centi, ... Walter de Gruyter, 2012 | 91 | 2012 |
| 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 | 80 | 2012 |
| 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 | 73 | 2016 |
| 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 | 68 | 2012 |
| 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 | 67 | 2015 |
| Bio-inspired mechanistic insights into CO2 reduction B Mondal, J Song, F Neese, S Ye Current opinion in chemical biology 25, 103-109, 2015 | 65 | 2015 |
| Oxygen activation in extradiol catecholate dioxygenases–a density functional study GJ Christian, S Ye, F Neese Chemical Science 3 (5), 1600-1611, 2012 | 63 | 2012 |
