Shengfa Ye

Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C–H bond activation transition state

Shengfa Ye, Frank Neese · Proceedings of the National Academy of Sciences · 2011 · 270 citations

Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory

Shengfa Ye, Frank Neese · Inorganic Chemistry · 2010 · 244 citations

Calibration of Modern Density Functional Theory Methods for the Prediction of ⁵⁷Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals

Michael Römelt, Shengfa Ye, Frank Neese · Inorganic Chemistry · 2008 · 237 citations

Engineering, Physics, Density Functionals +12

Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes

Caiyun Geng, Shengfa Ye, Frank Neese · Angewandte Chemie International Edition · 2010 · 221 citations

Chemical Kinetics, Alkane Hydroxylation, Engineering +14

Spectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from <i>Escherichia coli</i> and Its His99Ala Ligand Variant

Sebastian Sinnecker, Nina Svensen, Eric W. Barr et al. · Journal of the American Chemical Society · 2007 · 210 citations