教育經曆

2001.10-2005.10：德國斯圖加特大學，無機化學，博士

1998.09-2001.07：北京大學，環境科學，碩士

1994.09-1998.07：北京大學，環境學，學士

 

工作經曆

2024.09-至今：太阳集团app首页，太阳集团1088vip，教授

2020.01-2024.08：中國科學院大連化學物理研究所，催化基礎國家重點實驗室，研究員

2011.11-2019.12：德國馬克斯-普朗克化學能源轉換和煤炭研究所，分子理論和光譜學，研究員

2009.11-2011.10：德國波恩大學，物理化學和理論化學研究所，研究員

2006.11-2009.10：德國波恩大學，物理化學和理論化學研究所，博士後

2005.11-2006.10：德國馬克思-普朗克生物無機化學研究所，博士後

 

科研方向

研究興趣：确定金屬配合物的電子結構并理解其催化活化N2、O2等小分子的反應機制。

  • 實驗化學

金屬配合物活化N2，O2，NO，惰性C-H鍵的反應機理

金屬配合物的電子結構與磁性，特别是含氧化态可變(noninnocent)的配體

金屬配合物電子光譜，磁圓二色譜，電子自旋共振，穆斯堡爾譜和共振拉曼

  • 理論光譜學

零場與外加磁場穆斯堡爾譜的基礎理論

電子自旋共振的基礎理論

電子光譜和磁圓二色譜的基礎理論

分子磁體的基礎理論

 

科研項目

1. 國家自然科學基金重大研究計劃，固氮酶仿生多核鐵硫簇的電子結構與光譜學研究，2022-01至2025-12，主持

2. 科技部國家重點研發計劃，氧化物表界面與反應分子的動态作用，2022-04至2027-03，參與

3. 中國科學院專項人才計劃A類，2020至2024，主持

 

主要論著

  1. Chen H.; Zhang P.; Ye S. Application of Wavefunction-Based Multireference Calculations on Studies of High-Valent Biomimetic Iron Complexes , Encyclopedia of Inorganic and Bioinorganic Chemistry, 2024, DOI: 10.1002/9781119951438.eibc2883.
  2. Mondal, B.; Neese, F.; Ye, S. Computational Insights into Chemical Reactivity and Road to Catalyst Design: The Paradigm of CO2 Hydrogenation in Non-Noble Metal Catalysis: Molecular Approaches and Reactions edited by R. J. M. Klein Gebbink and M.-E. Moret, Wiley-VCH, 2019, 33–48.
  3. DeBeer, S.; van Gastel, M.; Bill, E.; Ye, S.; Petrenko, T.; Pantazis, D. A.; Neese, F. Challenges in Molecular Energy Research. In Chemical Energy Storage, Schlögel, R. Ed., De Gruyter, 2013, pp. 351.
  4. Ye, S.; Christian, G. J.; Geng, C-Y.; Neese, F. Theoretical Spectroscopy of Iron Containing Enzymes and Biomimetics In Iron-containing Enzymes, Versatile Catalysts of Hydroxylation Reaction in Nature De Visser, S. P.; Kumar, D. Ed. RCS Publishing 2011, pp. 119–147.

 

論文發表

  1. Wang, G.-X.; Shan, C.; Chen, W.; Wu, B.; Zhang, P.; Wei, J.; Xi, Z.; Ye, S. Unusual Electronic Structures of an Electron Transfer Series of [Cr(μ-η1:η1-N2)Cr]0/1+/2. Angew. Chem. Int. Ed. 2024, 63, e202315386.
  2. Chen, H.; Chen, W.; Wang, D.; Chen, Y.; Liu, Z.; Ye, S.; Tan, G.; Gao, S. An Isolable One-Coordinate Lead(I) Radical with Strong g-Factor Anisotropy. Angew. Chem. Int. Ed. 2024, e202402093.
  3. Sun, Q.; Chen, H.; Zhao, Y.; Wang, T.; Pei, R.; Zhao, Y.; Ye, S.; Wang, X. A Discrete, Boron-Containing Triangular Triradical. Chem. Eur. J., 2024, 30, e202302582.
  4. Monkcom, E. C.; Gómez, L.; Lutz, M.; Ye, S.; Bill, E.; Costas, M.; Klein Gebbink, R. J. M. Synthesis, Structure and Reactivity of a Mononuclear N,N,O-Bound Fe(II) α-Keto-Acid Complex. Chem. Eur. J. 2024, 30, e202302710.
  5. Zhang, P.; Tian, Y.-C.; Wang, Z.; Lee, W.-Z.; Ye, S. Magneto-Structural Correlation of Five-Coordinate Trigonal Bipyramidal High Spin Cobalt(II) Complexes. Chem. Eur. J. 2024, 30, e202400336.
  6. Tian, Y.-C.; Zhang, P.; Lin, K.-T.; Fu, C.-W.; Ye, S.; Lee, W.-Z. A Mechanistic Spectrum of O-H Bond Cleavage Observed for Reactions of Phenols with a Manganese Superoxo Complex. Chem. Eur. J 2024, 30, e202401826.
  7. Sun, R.; Jiang, Y.; Chen, H.-R.; Jiang, X.; Cao, Y.-C.; Ye, S.; Liao, R.-Z.; Tung, C.-H.; Wang, W. Bimetallic H2 Addition and Intramolecular Caryl-H Activation Mediated by an Iron-Zinc Hydride. Inorg. Chem. 2024, 63, 6082–6091.
  8. Zhang, X.; Jiang, X.; Zhao, Q.; Li, Y.; Feng, L.; Ye, S.; Tung, C.-H.; Wang, W. Synthesis and Characterization of Bridging-Diazene Diiron Half-Sandwich Complexes: The Role of Sulfur Hydrogen Bonding. Inorg. Chem. 2024, 63, 14040–14049.
  9. Wang, Z.; Zhang, H.; Zhang, P.; Di, K.; Zhao, J.; Wang, B.; Qu, J.; Ye, S.; Yang, D. Stepwise Reduction of Redox Noninnocent Nitrosobenzene to Aniline via a Rare Phenylhydroxylamino Intermediate on a Thiolate-Bridged Dicobalt Scaffold. J. Am. Chem. Soc. 2024, 146, 19737–19747.
  10. Zhang, P.; Lee, W.-Z.; Ye, S. Insights into Dioxygen Binding on Nonheme Metal Centers: An ab initio Multireference Electronic Structure Analysis. Phys. Chem. Phys. Chem. 2024, Accepted
  11. Li, Y.; Chen, J.; Zhang, X.; Peng, Z.; Miao, Q.; Chen, W.; Xie, F.; Liao, R.; Ye, S.; Tung, C.; Wang, W. Electrocatalytic Interconversions of CO2 and Formate on a Versatile Iron-Thiolate Platform. J. Am. Chem. Soc., 2023, 145, 26915–26924.
  12. Mei, T.; Zhang, P.; Song, Z.; Wang, B.; Qu, J.; Ye, S.; Yang, D. Unusual Hydrogenation Reactivities of a Thiolate-Bridged Dicobalt μ-Nitride Featuring a Bent {CoIII–N–CoIII} Core. J. Am. Chem. Soc., 2023, 145, 20578–20587.
  13. Feng, R.; Jiang, Y.; Shi, X.; Wang, X.; Chen, W.; Xie, F.; Su, J.; Wei, J., Ye, S.; Xi, Z. One-Electron Reduction of Constrained and Unsymmetric Diiron Dinitrogen Complexes. CCS Chem., 2023, 5, 2473–2481.
  14. Wei, X.; Ding, T.; Wang, Y.; Yang, B.; Yang, Q.; Ye, S.; Tung, C.; Wu, L. Tracking an FeV(O) Intermediate for Water Oxidation in Water. Angew. Chem. Int. Ed., 2023, 62, e202308192.
  15. Tretiakov, S.; Lutz, M.; Titus, C.; Groot, F.; Nehrkorn, J.; Lohmiller, T.; Holldack, K.; Schnegg, A.; Tarrago, M.; Zhang, P.; Ye, S.; Aleshin, D.; Pavlov, A.; Novikov, V.; Moret, M. Homoleptic Fe(III) and Fe(IV) Complexes of a Dianionic C3-Symmetric Scorpionate. Inorg. Chem., 2023, 62, 10613–10625.
  16. Wu, M.; Chen, W.; Wang, D.; Chen, Y.; Ye, S.; Tan, G. Triplet Bismuthinidenes Featuring Unprecedented Giant and Positive Zero Field Splittings. Natl. Sci. Rev., 2023, 10, nwad169.
  17. Wu, M.; Li, H.; Chen, W.; Wang, D.; He, Y.; Xu, L.; Ye, S.; Tan, G. A triplet stibinidene. Chem2023, 9, 2573–2584.
  18. Wang, G.-X.; Wang, X.; Jiang, Y.; Chen, W.; Shan, C.; Zhang, P.; Wei, J.; Ye, S.; Xi, Z. Snapshots of Early-Stage Quantitative N2 Electrophilic Functionalization. J. Am. Chem. Soc., 2023, 145, 9746–9754.
  19. Liu, Y.; Resch, S. G.; Chen, H.; Dechert, S.; Demeshko, S.; Bill, E.; Ye, S.; Meyer, F. Fully Delocalized Mixed-Valent Cu1.5Cu1.5 Complex: Strong Cu-Cu interaction and Fast Electron Self-Exchange Rate Despite Large Structural Changes. Angew. Chem. Int. Ed., 2023, 62, e202215840.
  20. McWilliams, S. F.; Mercado, B. Q.; MacLeod, K. C.; Fataftah, M. S.; Tarrago, M.; Wang, X.; Bill, E.; Ye, S.; Holland, P. L. Dynamic effects on ligand field from rapid hydride motion in an iron(II) dimer with an S = 3 ground state. Chem. Sci., 2023, 14, 2303–2312.
  21. Xiong, J.; Liu, Q.; Lavina, B.; Hu, M. Y.; Zhao, J.; Alp, E. E.; Deng, L.; Ye, S.; Guo, Y. Spin polarization assisted facile C–H activation by an S = 1 iron(IV)–bisimido complex: a comprehensive spectroscopic and theoretical investigation. Chem. Sci., 2023, 14, 2808–2820.
  22. Wang, D.; Chen, W.; Zhai, C.; Zhao, L.; Ye, S.; Tan, G. Monosubstituted Doublet Sn(I) Radical Featuring Substantial Unquenched Orbital Angular Momentum. J. Am. Chem. Soc., 2023, 145, 6914–6920. 
  23. Ye,S.Probing electronic structures of transition metal complexes using electron paramagnetic resonance spectroscopy. Magnetic Resonance Letters 2023, 3, 43–60.
  24. Tarrago, M.; Ye, S.; Neese, F. Electronic structure analysis of electrochemical CO2 reduction by iron-porphyrins reveals basic requirements for design of catalysts bearing non-innocent ligands. Chem. Sci., 2022, 13, 10029–10047.
  25. Monkcom, E. C.; Negenman, H. A.; Masferrer-Rius, E.; Lutz, M.; Ye, S.; Bill, E.; Klein Gebbink, R. J. M. 2H1C Mimicry: Bioinspired Iron and Zinc Complexes Supported by N,N,O Phenolate Ligands Eur. J. Inorg. Chem. 2022, e202101046.
  26. Cordes, C.; Klawitter, I.; Rüter, I.; Dechert, S.; Demeshko, S.; Ye, S.; Meyer, F. Organometallic μ-Nitridodiiron Complexes in Oxidation States Ranging from (III/III) to (IV/IV). Inorg. Chem., 2022, 61, 7153–7164.
  27. Li, Y.; Chen, J.-Y.; Miao, Q.; Yu, X.; Feng, L.; Liao, R.-Z.; Ye, S.; Tung, C.-H.; Wang, W. A Parent Iron Amido Complex in Catalysis of Ammonia. J. Am. Chem. Soc., 2022, 144, 4365–4375.
  28. Yang, C.; Jiang, X.; Chen, Q.; Leng, X.; Xiao, J.; Ye, S.; Deng, L. Signet-Ring-Shaped Octaphosphorus-Cobalt Complexes: Synthesis, Structure, and Functionalization Reactions with Carbene Analogs. J. Am. Chem. Soc., 2022, 144, 20785–20796.
  29. Tian, Y.-C.; Jiang, Y.; Lin, Y.-H.; Zhang, P.; Wang, C.-C.; Ye, S.; Lee, W.-Z. Hydrogen Atom Transfer Thermodynamics of Homologous Co(III)-and Mn(III)-Superoxo Complexes: The Effect of the Metal Spin State. JACS Au, 2022, 2, 1899–1909.
  30. Su, L.; Yang, D.; Jiang, Y.; Li, Y.; Di, K.; Wang, B.; Ye, S.; Qu, J. A Bioinspired Iron-Molybdenum μ-Nitrido Complex and Its Reactivity toward Ammonia Formation Angew. Chem. Int. Ed.2022, 61, e202203121.
  31. Yang, J.; Ma, Y.; Liu, Q.; Leng, X.; Zhou, S.; Ye, S.; Deng, L.; Wang, S. Noninnocent Behavior of a (3-Imino)indol-2-yl Ligand in Metal Complexes Organometallics 2022, 41, 480–485.
  32. Xie, Y.; Miao, Q.; Deng, W.; Lu, Y.; Yang, Y.; Chen, X.; Liao, R.-Z.; Ye, S.; Tung, C.-H.; Wang, W. Facile Transformations of a Binuclear CpCo(II) Diamidonaphthalene Complex to Mixed-Valent Co(II)Co(III), Co(III)(μ-H)Co(III), and Co(III)(μ-OH)Co(III) Derivatives Inorg. Chem. 2022, 61, 2204–2210.
  33. Zhang, Y.; Zhao, J.; Yang, D.; Wang, B.; Zhou, Y.; Wang, J.; Chen, H.; Mei, T.; Ye, S.; Qu, J. A thiolate-bridged FeIVFeIV μ-nitrido complex and its hydrogenation reactivity toward ammonia formation. Nat. Chem., 2022, 14, 46–52.
  34. Wang, G.-X.; Chen, W.; Yan, X.; Xie, F.; Wei, J.; Ye, S.; Xi, Z. Preparation and Characterization of a 19-Electron Ni(I) Complex Bearing a Cyclopentadienyl-Phosphine Ligand. Organometallics 2022, 41, 2227–2231.
  35. Tarrago, M.; Römelt, C.; Nehrkorn, J.; Schnegg, A.; Neese, F.; Bill, E.; Ye, S. Experimental and Theoretical Evidence for an Unusual Almost Triply Degenerate Electronic Ground State of Ferrous Tetraphenylporphyrin. Inorg. Chem., 2021, 60, 4966–4985.
  36. Xu, S.; Yang, D.; Wang, B.; Chen, Y.; Ye, S.; Qu, J. Generation of a Sulfinamide Species from Facile N-O Bond Cleavage of Nitrosobenzene by a Thiolate-Bridged Diiron Complex. J. Am. Chem. Soc., 2021, 143, 17374–17387.
  37. Pan, H.-R.; Chen, H.-J.; Wu, Z.-H.; Ge, P.; Ye, S.; Lee, G.-H.; Hsu, H.-F. Structural and Spectroscopic Evidence for a Side-on Fe(III)-Superoxo Complex Featuring Discrete O-O Bond Distances. JACS Au 2021, 1, 1389–1398.
  38. Huang, Z.; Zhang, Y.; Zhang, W.-X.; Wei, J.; Ye, S.; Xi, Z. A Tris-spiro Metalla-Aromatic System Featuring Craig-Möbius Aromaticity. Nat. Commun., 2021, 12, 1319.
  39. Huang, Z.; Zheng, Yu.; Zhang, W.-X.; Ye, S.; Deng L.; Xi, Z. Dinickelaferrocene: Ferrocene Analogue with Two Aromatic Nickeloles Realized by Electron Back Donation from Fe. Angew. Chem. Int. Ed., 2020, 59, 14394–14398.
  40. Wong, J. W. L.; Hua, S. A.; Demeshko, S.; Dechert, S.; Ye, S.; Meyer, F. Bis(pyrazolato) Bridged Diiron Complexes: Ferromagnetic Coupling in a Mixed‐Valent HS‐FeII/LS‐FeIII Dinuclear Complex Eur. J. Inorg. Chem. 2020, 2020, 4137–4145.
  41. Yu, C.; Zhong, M.; Zhang, Y.; Wei, J.; Ma, W; Zhang, W.-X.; Ye, S.; Xi, Z. Butadienyl Diiron Complexes: Nonplanar Metalla‐Aromatics Involving σ‐Type Orbital Overlap. Angew. Chem. Int. Ed., 2020, 59, 19048–19053.
  42. Chen, T.-Y.; Ho, P.-H.; Spyra, C.-J.; Meyer, F.; Bill, E.; Ye, S.; Lee, W.-Z. Ambiphilicity of a Mononuclear Cobalt(III) Superoxo Complex. Chem. Commun., 2020, 56, 14821–14824.
  43. Tarrago, M.; Ye, S. A Short Perspective on Electrochemical CO2 Reduction to CO. Chimia 2020, 74, 478–482.
  44. Mondal, B.; Ye, S. Hidden Ligand Noninnocence: A Combined Spectroscopic and Computational Perspective. Coord. Chem. Rev., 2020, 405, 213115–213119.
  45. Roy, L.; Mondal, B.; Ye, S. Computational mechanistic insights into non-noble-metal-catalysed CO2 conversion. Dalton Trans., 2020, 49, 16608–16616.
  46. Chan, S.-C.; Ang, Z. Z.; Gupta, P.; Ganguly, R.; Li, Y.; Ye, S.; England, J. Carbodicarbene Ligand Redox Noninnocence in Highly Oxidized Chromium and Cobalt Complexes. Inorg. Chem., 2020, 59, 4118–4128.
  47. Lin, Y.-H.; Kutin, Y.; van Gastel, M.; Bill, E.; Schnegg, A.; Ye, S.; Lee, W.-Z. A Manganese(IV)-Hydroperoxo Intermediate Generated by Protonation of the Corresponding Manganese(III)-Superoxo Complex. J. Am. Chem. Soc., 2020, 142, 10255–10260.
  48. Zhang, Y.; Wei, J.; Zhu, M.; Chi, Y.; Zhang, W.-X.; Ye, S.; Xi, Z. Tetralithio Metalla‐aromatics with Two Independent Perpendicular Dilithio Aromatic Rings Spiro‐fused by One Manganese Atom. Angew. Chem. Int. Ed., 2019, 58, 9625–9631.
  49. Ghosh, M.; Cramer, H. H.; Dechert, S.; Demeshko, S.; John, M.; Hansmann, M. M.; Ye, S.; Meyer, F. A µ‐Phosphido Diiron Dumbbell in Multiple Oxidation States. Angew. Chem. Int. Ed., 2019, 58, 14349–14356.
  50. Chang, H.-C.; Lin, Y.-H.; Werlé, C.; Neese, F.; Lee, W.-Z.; Bill, E.; Ye, S. Conversion of a Fleeting Open-Shell Iron-Nitride to an Iron-Nitrosyl. Angew. Chem. Int. Ed., 2019, 58, 17589–17593.
  51. Roy, L.; Al-Afyouni, M. H.; DeRosha, D. E.; Mondal, B.; DiMucci, I. M.; Lancaster, K. M.; Shearer, J.; Bill, E.; Brennessel, W. W.; Neese, F.; Ye, S.; Holland, P. L. Reduction of CO2 by a masked two-coordinate cobalt(I) complex and characterization of a proposed oxodicobalt(II) intermediate. Chem. Sci., 2019, 10, 918–929.
  52. Wang, D.; Leng, X.; Ye, S.; Deng, L. Substrate Redox Non-innocence Inducing Stepwise Oxidative Addition Reaction: Nitrosoarene C–N Bond Cleavage on Low-Coordinate Cobalt(0) Species J. Am. Chem. Soc. 2019, 141, 7731–7735.
  53. Moore, J. T.; Chatterjee, S.; Tarrago, M.; Clouston, L. J.; Sproules, S.; Bill, E.; Bernales, V.; Gagliardi, L.; Ye, S.; Lancaster, K. M.; Lu, C. C. Enhanced Fe-Centered Redox Flexibility in Fe-Ti Heterobimetallic Complexes. Inorg. Chem., 2019, 58, 6199–6214.
  54. Cheng, J.; Liu, J.; Leng, X.; Lohmiller, T.; Schnegg, A.; Bill, E.; Ye, S.; Deng, L. A Two-Coordinate Iron(II) Imido Complex with NHC Ligation: Synthesis, Characterization, and Its Diversified Reactivity of Nitrene Transfer and C–H Bond Activation. Inorg. Chem., 2019, 58, 7634–7644.
  55. Lin, Y.-H.; Cramer, H. H.; van Gastel, M.; Tsai, Y.-H.; Chu, C.-Y.; Kuo, T.-S.; Lee, I.-R.; Ye, S.; Bill, E.; Lee, W.-Z. Mononuclear Manganese(III) Superoxo Complexes: Synthesis, Characterization, and Reactivity. Inorg. Chem., 2019, 58, 9756–9765.
  56. Cheng, J.; Chen, Q.; Leng, X; Ye, S.; Deng, L. Three-Coordinate Iron(0) Complexes with N‑Heterocyclic Carbene and Vinyltrimethylsilane Ligation: Synthesis, Characterization, and 3 Ligand Substitution Reactions. Inorg. Chem., 2019, 58, 13129–13141.
  57. Neese, F.; Atanasov, M.; Bistoni, G.; Maganas, D.; Ye, S. Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers. J. Am. Chem. Soc.2019, 141, 2814–2824.
  58. Chang, H.-C.; Mondal, B.; Fang, H.; Neese, F.; Bill, E.; Ye, S. Electron Paramagnetic Resonance Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes. J. Am. Chem. Soc., 2019, 141, 2421–2434.
  59. Keilwerth, M.; Hohenberger, J.; Heinemann, F. W.; Sutter, J.; Scheurer, A.; Fang, H.; Bill, E.; Neese, F.; Ye, S.; Meyer, K.  A Series of Iron Nitrosyl Complexes {Fe–NO}6–9 and a Fleeting {Fe–NO}10 Intermediate en Route to a Metalacyclic Iron Nitrosoalkane. J. Am. Chem. Soc., 2019, 141, 17217–17235.
  60. Chan, S.-C.; Gupta, P.; Engelmann, X.; Ang, Z. Z.; Ganguly, R.; Bill, E.; Ray, K.; Ye, S.; England, J. Observation of Carbodicarbene Ligand Redox Noninnocence in Highly Oxidized Iron. Angew. Chem. Int. Ed., 2018, 57, 15717–15722. 
  61. Cheng, J.; Chen, Q.; Leng, X.; Ouyang, Z.; Wang, Z.; Ye, S.; Deng, L. The Stabilization of Three-Coordinate Formal Mn(0) Complex with NHC and Alkene Ligation. Chem2018, 4, 2844–2860.
  62. Mondal, B.; Neese, F.; Bill, E.; Ye, S. Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the Reactivity. J. Am. Chem. Soc., 2018, 140, 9531–9544.
  63. Römelt, C.; Ye, S.; Bill, E.; Weyhermüller, T.; van Gastel, M.; Neese, F. Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum Chemistry Inorg. Chem. 2018, 57, 2141–2148.
  64. Bergner, M.; Roy, L.; Dechert, S.; Neese, F.; Ye, S.; Meyer, F. Ligand Rearrangements at Fe/S Cofactors: Slow Isomerization of a Biomimetic [2Fe-2S] Cluster. Angew. Chem. Int. Ed., 2017, 56, 4882–4886.
  65. Roemelt, C.; Song, J.; Tarrago, M.; Rees, J.; van Gastel, M.; Weyhermüller, T.; DeBeer, S.; Bill, E.; Neese, F.; Ye, S. Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction. Inorg. Chem., 2017, 56, 4745–4750. 
  66. Kupper, C.; Mondal, B.; Serrano-Plana, J.; Klawitter, I.; Neese, F.; Costas, M.; Ye, S.; Meyer, F.  Nonclassical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways. J. Am. Chem. Soc., 2017, 139, 8939–8949.
  67. Ye, S.; Kupper, C.; Meyer, S.; Andris, E.; Navrátil, R.; Krahe, O.; Mondal, B.; Atanasov, M.; Bill, E.; Roithová, J.; Meyer, F.; Neese, F. Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene-Oxoiron(IV) Complex. J. Am. Chem. Soc., 2016, 138, 14312–14325.
  68. Wang, C.-C.; Chang, H.-C.; Lai, Y.-C.; Fang, H.; Li, C.-C.; Hsu, H.-K.; Li, Z.-Y.; Lin, T.-S.; Kuo, T.-S.; Neese, F.; Ye, S.; Chiang, Y.-W.; Tsai, M.-L.; Liaw, W.-F.; Lee, W.-Z. A Structurally Characterized Nonheme Cobalt-Hydroperoxo Complex Derived from Its Superoxo Intermediate via Hydrogen Atom Abstraction. J. Am. Chem. Soc., 2016, 138, 14186–14189.
  69. Tamanaha, E.; Zhang, B.; Guo, Y.; Chang, W.-C.; Barr, E. W.; Xing, G.; St Clair, J.; Ye, S.; Neese, F.; Bollinger, J. M., Jr.; Krebs, C. Spectroscopic Evidence for the Two C-H-Cleaving Intermediates of Aspergillus Nidulans Isopenicillin N Synthase. J. Am. Chem. Soc., 2016, 138, 8862–8874.
  70. Ye, S.; Bill, E.; Neese, F. Electronic Structures of the [Fe(N2)(SiPiPr3)]+1/0/–1 Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States. Inorg. Chem., 2016, 3468–3474.
  71. Christian, G. J.; Neese, F.; Ye, S. Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases.
Inorg. Chem., 2016, 55, 3853–3864.
  72. Wang, M.; Weyhermüller, T.; Bill, E.; Ye, S.; Wieghardt, K. Structural and Spectroscopic Characterization of Rhenium Complexes Containing Neutral, Monoanionic, and Dianionic Ligands of 2,2′-Bipyridines and 2,2′:6,2′′-Terpyridines: An Experimental and Density Functional Theory (DFT)-Computational Study. Inorg. Chem., 2016, 55, 5019–5036.
  73. Mondal, B.; Neese, F.; Ye, S. Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps. Inorg. Chem., 2016, 55, 5438–5444.
  74. Mondal, B.; Roy, L.; Neese, F.; Ye, S. High-Valent Iron-Oxo and –Nitrido Complexes: Bonding and Reactivity (an invited review in honor of Harry B. Gray’s career). Isr. J. Chem., 2016, 763–772.
  75. Fang, H.; Jing, H.; Ge, H.; Brothers, P. J.; Fu, X.; Ye, S. The Mechanism of E–H (E = N, O) Bond Activation by a Germanium Corrole Complex: A Combined Experimental and Computational Study. J. Am. Chem. Soc., 2015, 137, 7122–7127.
  76. Paretzki, A.; Hübner, R.; Ye, S.; Bubrin, M.; Käper, S.; Kaim, W. Electronic, Charge and Magnetic Interactions in Three-Centre Systems J. Mater. Chem. C 2015, 3, 4801–4809.
  77. Ye, S.; Xue, G.; Krivokapic, I.; Pentrenko, T.; Bill, E.; Que, L., Jr.; Neese, F. Magnetic Circular Dichroism and Computational Study of Mononuclear and Dinuclear Iron(IV) Complexes. Chem. Sci., 2015, 6, 2909–2921.
  78. Mondal, B.; Song, J.; Neese, F.; Ye S. Bio-inspired Mechanistic Insights into CO2 Reduction. Curr. Opin. Chem. Biol., 2015, 25, 103–109.
  79. Mondal, B.; Neese, F.; Ye, S. 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. Inorg. Chem., 2015, 54, 7192–7198.
  80. Song, J.; Klein, E.; Neese, F.; Ye, S. The Mechanism of Homogeneous CO2 Reduction by Ni(cyclam): Product Selectivity, Concerted Proton-Electron Transfer and C-O Bond Cleavage. Inorg. Chem., 2014, 53, 7500–7507.
  81. Geng, C.-Y.; Ye, S.; Neese, F. Does a Higher Metal Oxidation State Necessarily Imply Higher Reactivity toward H-atom Transfer? A Computational Study of C–H Bond Oxidation by High-Valent Iron-Oxo and -Nitrido Complexes. Dalton Trans., 2014, 43, 6079–6086.
  82. Ye, S.; Geng, C.-Y.; Shaik, S.; Neese, F. 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. Phys. Chem. Chem. Phys., 2013, 15, 8017–8030.
  83. Xue, G.; Geng, C.-Y.; Ye, S.; Fiedler, A. T.; Neese, F.; Que, L., Jr. Hydrogen-Bonding Effects on the Reactivity of [X–FeIII–O–FeIV═O] (X = OH, F) Complexes toward C–H Bond Cleavage. Inorg. Chem., 2013, 52, 3976–3984.
  84. Christian, G. J.; Ye, S.; Neese, F. Oxygen Activation in Extradiol Catecholate Dioxygenases – a Density Functional Study. Chem. Sci., 2012, 3, 1600–1611.
  85. Ye, S.; Riplinger, C.; Hansen, A.; Krebs, C.; Bollinger, J. M., Jr.; Neese, F. Electronic Structure Analysis of the Oxygen Activation Mechanism by the FeII- and a-Ketoglutarate-Dependent Dioxygenases. Chem. Eur. J.,2012, 18, 6555–6567.
  86. Dugan, T. R.; Bill, E.; MacLeod, K. C.; Christian, G. J.; Cowley, R. E.; Brennessel, W. W.; Ye, S.; Neese, F.; Holland, P. L. Reversible C–C Bond Formation between Redox-Active Pyridine Ligands in Iron Complexes J. Am. Chem. Soc. 2012, 134, 20352–20364.
  87. Ye, S.; Neese, F. How Do Heavier Halide Ligands Affect the Signs and Magnitudes of the Zero Field Splittings in Halogenonickel(II) Scorpionate Complexes? A Theoretical Investigation Coupled to Ligand Field Analysis. J. Chem. Theory Comput., 2012, 8, 2344–2351.
  88. Desrochers, P. J.; Sutton, C. A.; Abrams, M. L.; Ye, S.; Neese, F.; Telser, J.; Ozarowski, A.; Krzystek, J. Electronic Structure of Nickel(II) and Zinc(II) Borohydrides from Spectroscopic Measurements and Computational Modeling Inorg. Chem. 2012, 51, 2793–2805.
  89. Ye, S.; Neese, F. Nonheme Iron-Oxo Intermediates Form an Oxyl Radical upon Approaching the C-H Bond Activation Transition State. Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 1228–1233.
  90. Neese, F.; Liakos, D. G.; Ye, S. Correlated Wavefunction Methods in Bioinorganic Chemistry J. Biol. Inorg. Chem. 2011, 16, 821–829.
  91. Geng, C-Y.; Ye, S.; Neese, F. Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)oxo Complexes Angew. Chem. Int. Ed., 2010, 49, 5717–5856.
  92. Neese, F.; Ames, W.; Christian, G.; Kampa, M.; Liakos, D. G., Pantazis, D. A.; Roemelt, M.; Surawatanawong, P.; Ye, S. Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy Adv. Inorg. Chem. 2010, 62, 301–349.
  93. Ye, S.; Neese, F. The Unusual Electronic Structure of Dinitrosyl Iron Complexes. J. Am. Chem. Soc., 2010, 132, 3646–3647.
  94. Ye, S.; Price, J. C.; Barr, E. W.; Green, M. T.; Bollinger, J. M., Jr.; Krebs, C.; Neese, F. Cryoreduction of the NO-Adduct of Taurine: α-Ketoglutarate Dioxygenase (TauD) Yields an Elusive {FeNO}8 Species. J. Am. Chem. Soc., 2010, 132, 4739–4751.
  95. Ye, S.; Neese, F. Accurate Modeling of Spin State Energetics in Spin-Crossover Systems with Modern Density Functional Theory. Inorg. Chem., 2010, 49, 772-774.
  96. Ye, S.; Neese, F.; Chu, W-C.; Smirnov, A.; Ozarowski, D.; Tsai, Y-F.; Wang, R-C.; Chen, K-Y.; Liao, J-H.; Hung, C-H.; Telser, J.; Krzystek, J.; Hsu, H-F. Family of V(III)-Tristhiolato Complexes Relevant to Functional Models of Vanadium Nitrogenase: Synthesis and Electronic Structure Investigations by Means of High-Frequency and -Field Electron Paramagnetic Resonance Coupled to Quantum Chemical Computations. Inorg. Chem., 2010, 49, 977–988.
  97. Sundararajan, M.; Ganyushin, D.; Ye, S.; Neese, F. Multireference Ab initio Studies of Zero Field Splitting and Magnetic Circular Dichroism Spectra of Tetrahedral Co(II) Complexes Dalton Trans. 2009, 6021–6036.
  98. Ye, S.; Neese, F. Quantum Chemical Study of C-H Activation Reaction. Curr. Opin. Chem. Biol., 2009, 13, 89–98.
  99. Römelt, M.; Ye, S.; Neese, F. Calibration of Modern DFT-Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double Hybrid Functionals Inorg. Chem. 2009, 48, 784–785.
  100. Ye, S.; Tuttle, T.; Bill, E.; Gross, Z.; Thiel, W.; Neese, F. The Noninnocence of Iron Corroles: A Combined Experimental and Quantum Chemical Study (selected as a very important paper). Chem. Eur. J., 2008, 14, 10839–10851.
  101. Sinnecker, S.; Svensen, N.; Barr, E. W.; Ye, S.; Bollinger, J. M. Jr.; Neese, F.; Krebs, C. 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 J. Am. Chem. Soc. 2007, 129, 6168–6179.
  102. Kirchner, B.; Wennmohs, F.; Ye, S.; Neese, F. Theoretical Bioinorganic Chemistry: Electronic Structure Makes a Difference Curr. Opin. Chem. Biol. 2007, 11, 134–141.
  103. Ye, S.; Neese, F. Combined Quantum Chemical and Spectroscopic Studies on Transition Metal Complexes with Coordinating Radicals Chemtracts (Special Volume on Computational Inorganic Chemistry), 2006, 19, 77–88.
  104. Ye, S.; Sarkar, B.; Duboc-Toia, C.; Fiedler, J.; Kaim, W. The Redox Series [M(bpy)2(Q)]n+, M = Ru or Os, Q = 3,5-Di-tert-butyl-N-Phenyl-1,2-Benzoquinonemonoimine. Isolation and a Complete X and W Band EPR Study of the Semiquinone States (n = 1). Inorg. Chem., 2005, 44, 2843–2847.
  105. Ye, S.; Sarkar, B.; Lissner, F.; Schleid, T.; van Slageren, J.; Fiedler, J.; Kaim, W. Three-Spin System with a Twist: A Bis(semiquinonato)copper Complex with Non-Planar Copper(II). Angew. Chem. Int. Ed., 2005, 44, 2103–2106.
  106. Ye, S.; Kaim, W.; Niemeyer, M.; Hosmane, N. S. Intramolecular S→Pt Transmethylation from 8-Methylthioquinoline to Coordinated PtMe2: Formation of syn-[fac-PtIVMe3(μ-8-quinolinethiolato)]2 with Stacked Quinoline Rings. Organometallics 2005, 24, 794–796.
  107. Ye, S.; Sarkar, B.; Niemeyer, M.; Kaim, W. Mixed-Ligand Copper Complexes with 8-Methylthioquinoline and Triphenylphosphine or the o-Semiquinone/Catecholate Redox System. Eur. J. Inorg. Chem., 2005, 4735–4738.
  108. Ye, S.; Kaim, W.; Albrecht, M.; Lissner, F.; Schleid, T. Complexes of the Imine/Thioether Mixed-donor Ligand 8-Methylthioquinoline with d6-Configurated Transition Metal Centers: Synthesis, Structures and Comparison with Complexes of 1-Methyl-2-(Methylthiomethyl)-1H-Benzimidazole. Inorg. Chim. Acta, 2004, 357, 3325–3330.
  109. Ye, S.; Kaim, W.; Sarkar, B.; Schwederski, B.; Lissner, F.; Schleid, T.; Duboc-Toia, C.; Fiedler, J. First Crystal Structure Determination and High-Frequency EPR Study of an Organoarsanecopper Radical Complex Inorg. Chem. Commun. 2003, 6, 1196–1200.
  110. Lu, X.; Tao, S.; Hu, H.; Cao, J.; Ye, S. Comparison of Koc Prediction Models Based on Fragment Constants and Molecular Indices Chinese Journal of Soil Science (in Chinese), 2000, 31, 166.
  111. Lu, X.; Tao, S.; Hu, H.; Ye, S. Prediction of Bioconcentration Factor of Organic Compounds in Fish by Molecular Connectivity Indices and Function Correction Factors Chinese Journal of Applied Ecology (in Chinese), 2000, 11, 277.
  112. Piao, H.; Tao, S.; Hu, H.; Lu, X.; Ye, S. Estimation of Sorption Coefficients of Organic Compounds Based on Fragment Constants Chinese Journal of Soil Science (in Chinese), 2000, 37, 209.
  113. Tao, S.; Ye, S.; Hu, H. Modeling of Complex Dissociation within Diffusion Layer during Free Metal Determination Using ASV Technique. Environmental Chemistry (in Chinese), 1999, 18, 103.
  114. Lu, X.; Tao, S.; Hu, H.; Ye, S. Prediction of Bioconcentration Factor of Non-polar Organic Compounds by Molecular Connectivity Indices Environmental Science (in Chinese), 1999, 20, 9.
  115. Piao, H.; Tao, S.; Hu, H.; Lu, X.; Ye, S. Estimation of Sorption Coefficients of Organic Compounds with Kow Environmental Science and Technology (in Chinese), 1999, 87, 8.