Scientific Curriculum Vitae

Personal Details:
Name Shengfa Ye
Date of Birth Oct. 10th, 1975
Scientific Curriculum Vitae
Place of Birth Guiyang, Guizhou, China
Citizenship Chinese
Marital Status Married to Fang Fang
Education
October 2005 – present, post-doctor in the group of Prof. Dr. F. Neese at the Max-Planck
Institute of Bioinorgainic Chemistry in Mülheim (Ruhr) and the Institute of Physical and
Theoretical Chemistry, University of Bonn, Germany
October 2001 – October 2005, doctoral work under guidance of Prof. Dr. W. Kaim at the
Institute of Inorganic Chemistry, University of Stuttgart, Germany
Title: Electronic and structural properties of transition metal complexes with reactive N, S, O
mixed-donor ligands.
October 2001 – September 2005, college student (Scholarship holder till October 2004) in
the Graduate College Modern Methods of Magnetic Resonance in Material Science at the
University of Stuttgart
September 1999 – August 2001, master work under guidance of Prof. Dr. S. Tao at the
Department of Urban and Environmental Science, Peking University, Beijing, China
Title: Generation of disinfection by-product from surface water by chlorination and
ozonation.
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September 1999 – August 1999, studying at the Department of Technical Physics and the
Department of Urban and Environmental Sciences, Peking University, Beijing, China
January 1998 – August 1998, bachelor work under guidance of Prof. Dr. S. Tao at the
Department of Urban and Environmental Science, Peking University, Beijing, China
Title: Modeling of complex dissociation within diffusion layer during free metal
determination using ASV technique.
September 1994 – August 1998, studying at the Department of Urban and Environmental
Science, Peking University, Beijing, China
September 1988 – August 1994, high school in Guiyang, China
September 1982 – August 1988, elementary school in Guiyang, China
Examinations
September 6, 2005 Ph.D. (Dr. rer. nat.) very good, Institute of Inorganic Chemistry, University
of Stuttgart, Germany
July 14, 2001, Master. very good, Department of Urban and Environmental Science, Peking
University, Beijing, China
Honors and Prize
2001 Award for excellent graduate, Peking University
2000 Award for excellent student in Academic, Moral and Health, Peking University
1999 “Guanghua” scholarship for academic excellence, Peking University
1997 “Dubang” scholarship for excellent student, Peking University
1996 “Jiudingxuan” scholarship for excellent student, Peking University
1994 Top-Grade Prize in Chinese National Chemistry Contest in Guizhou Province, Chinese
Chemical Society
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Teaching Experience
2001-2005 Advance Inorganic Chemistry, Coordinator Prof. Dr. W. Kaim, University of
Stuttgart
2006-2010 Introduction of Computational Chemistry, Coordinator Prof. Dr. F. Neese,
University of Bonn
Research Work
General Interest: Physical Inorganic Chemistry and Theoretical Spectroscopy
Combination of different experimental spectroscopic techniques and quantum chemical
calculations to elucidate electronic structures of metalloproteins and model complexes and
their catalytic reactivities.
� Computational Chemistry
� Bioinorganic chemistry (Structure, spectroscopy and reactivity of transition metal
centers in enzymes)
o Dioxygen activation by non-heme iron enzymes
o C-H bond activation by high-valent iron intermediates (Fe IV , Fe V , Fe VI ) in
reaction mechanisms of dioxygen-activating enzymes
� Coordination chemistry
o Transition metals with coordinated radicals (geometric and electronic
structure, spectroscopy and reactivity).
o Multiplets and optical spectra of transition metal complexes
o Molecular Magnetism
o Biomimetic model systems
� Experimental interests:
� Bioinorganic Chemistry
o Proteins
o Model complexes
o Optical Spectroscopy: Resonance Raman, MCD, CD, Absorption
� Magnetic Spectroscopy: EPR, ENDOR, MCD, Mössbauer
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Publications
1. 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.
2. Ye, S.; Kaim, W.; Albrecht, M.; Lissner, F.; Schleid, T. Complexes of the imine/thioether
mixed-donor ligand 8-methylthioquinoline with d 6 -configurated transition metal
centers: Synthesis, structures and comparison with complexes of 1-methyl-2-
(methylthiomethyl)-1H-benzimidazole. Inorg. Chim. Acta 2004, 357, 3325
3. 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.
4. Ye, S.; Kaim, W.; Niemeyer, M.; Hosmane, N. S. Intramolecular S→Pt Transmethylation
from 8-Methylthioquinoline to Coordinated PtMe2: Formation of syn-[fac-Pt IV Me3(μ-8-
quinolinethiolato)]2 with Stacked Quinoline Rings. Organometallics 2005, 24, 794.
5. 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.
6. 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.
7. 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.
8. Kirchner, B.; Wennmohs, F.; Ye, S.; Neese, F. Theoretical Bioinorganic Chemistry:
Electronic Structure Makes a Difference. Curr. Opin. Chem. Biol. 2007, 11, 134.
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9. 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.
10. Ye, S.; Tuttle, T.; Bill, E.; Gross, Z.; Thiel, W.; Neese, F. The Noninnocence of Iron
Corroles: A Combined Experimental and Quantum Chemical Study. Chem. Eur. J.
(selected as a very important paper), 2008, 14, 10839.
11. Römelt, M.; Ye, S.; Neese, F. Calibration of Modern DFT-methods for the Prediction of
57 Fe Mössbauer Isomer Shifts: Meta-GGA and Double Hybrid Functionals. Inorg. Chem.
2009, 48, 784.
12. Ye, S.; Neese, F. Quantum Chemical Study of C-H Activation Reaction. Curr. Opin. Chem.
Bio. 2009, 13, 89.
13. 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.
14. Ye, S.; Neese, F. Accurate Modeling of Spin State Energetics in Spin-Crossover Systems
with Modern Density Functional Theory. Inorg. Chem. 2010, 49, 772.
15. 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.
16. Ye, S.; Neese, F. The Unusual Electronic Structure of Dinitrosyl Iron Complexes. J. Am.
Chem. Soc. 2010, 132, 3646.
17. 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.
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18. 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.
19. 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.
20. Ye, S.; Neese, F. Electronic Structure Analysis of the Reactivity of Oxo-iron(IV) Cores
towards Alkane Hydroxylation. Submitted.
21. Ye, S.; Christian, G. J.; Geng, C-Y.; Neese, F. Theoretical Spectroscopies of Iron Containing
Enzymes and Biomimetics. Submitted
22. Ye, S.; Riplinger, C.; Hansen, A.; Krebs, C.; Bollinger, J. M., Jr.; Neese, F. Electronic
Structure Analysis of the Oxygen Activation Mechanism by the Fe II - and �-Ketoglutarate-
Dependent Dioxygenases. Submitted
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