Shengfa Ye

Overview

Best Publications

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

  Shengfa Ye;Frank Neese

  288
  Citations

• 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 His99Ala Ligand Variant

  Sebastian Sinnecker;Nina Svensen;Eric W. Barr;Shengfa Ye

  268
  Citations

• Accurate modeling of spin-state energetics in spin-crossover systems with modern density functional theory.

  Shengfa Ye;Frank Neese

  268
  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

  262
  Citations

• Analysis of reaction channels for alkane hydroxylation by nonheme iron(IV)-oxo complexes.

  Caiyun Geng;Caiyun Geng;Shengfa Ye;Frank Neese

  247
  Citations

• 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

  Shengfa Ye;Cai-Yun Geng;Sason Shaik;Frank Neese

  202
  Citations

• The Mechanism of Homogeneous CO2 Reduction by Ni(cyclam): Product Selectivity, Concerted Proton–Electron Transfer and C–O Bond Cleavage

  Jinshuai Song;Eric L. Klein;Frank Neese;Shengfa Ye

  187
  Citations

• Theoretical bioinorganic chemistry : the electronic structure makes a difference

  Barbara Kirchner;Frank Wennmohs;Shengfa Ye;Frank Neese

  144
  Citations

• Quantum chemical studies of C-H activation reactions by high-valent nonheme iron centers.

  Shengfa Ye;Frank Neese

  141
  Citations

• The Electronic Structure of Iron Corroles: A Combined Experimental and Quantum Chemical Study

  Shengfa Ye;Tell Tuttle;Eckhard Bill;Liliya Simkhovich

  138
  Citations

• Three-Spin System with a Twist: A Bis(semiquinonato)copper Complex with a Nonplanar Configuration at the Copper(II) Center†

  Shengfa Ye;Biprajit Sarkar;Falk Lissner;Thomas Schleid

  137
  Citations

• Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction.

  Christina Römelt;Jinshuai Song;Jinshuai Song;Maxime Tarrago;Julian A. Rees;Julian A. Rees

  134
  Citations

• Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers

  Frank Neese;Mihail Atanasov;Mihail Atanasov;Giovanni Bistoni;Dimitrios Maganas

  128
  Citations

• Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study.

  Bhaskar Mondal;Frank Neese;Shengfa Ye

  126
  Citations

• The unusual electronic structure of dinitrosyl iron complexes.

  Shengfa Ye;Frank Neese

  126
  Citations

• Nonclassical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways.

  Claudia Kupper;Bhaskar Mondal;Joan Serrano-Plana;Iris Klawitter

  124
  Citations

• Electronic Structure Analysis of the Oxygen‐Activation Mechanism by FeII‐ and α‐Ketoglutarate (αKG)‐Dependent Dioxygenases

  Shengfa Ye;Christoph Riplinger;Andreas Hansen;Carsten Krebs

  124
  Citations

• Spectroscopic Evidence for the Two C–H-Cleaving Intermediates of Aspergillus nidulans Isopenicillin N Synthase

  Esta Y. Tamanaha;Bo Zhang;Yisong Guo;Wei-chen Chang

  123
  Citations

• Bio-inspired mechanistic insights into CO2 reduction

  Bhaskar Mondal;Jinshuai Song;Frank Neese;Shengfa Ye

  118
  Citations

• Reversible C-C bond formation between redox-active pyridine ligands in iron complexes.

  Thomas R. Dugan;Eckhard Bill;K. Cory MacLeod;Gemma J. Christian

  107
  Citations