Theoretical and Computational Chemistry

Bioinorganic Chemistry

2004.9-2007.12, Ph.D. in Physical Chemistry, Xiamen University, Advisor: Prof. Dr. Wei Wu

2001.9-2004.7, M.S. in Physical Chemistry, Xiamen University, Advisor: Prof. Dr. Wei Wu

1997.9-2001.7, B.S. in Chemistry, Xiamen University, Advisor: Prof. Dr. Menghai Lin

2013.10-Present, Professor, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, P.R.China

2010.12-2013.10, The Hebrew University of Jerusalem, Israel, Postdoc

2008.1-2010.12, Max-Planck-Institut für Kohlenforschung, Germany, Postdoc

1. Liang, M. J.; Zhang, M. Y.; Yu, S. S.; Wu, Q.; Ma, K.; Chen, Y. Y.; Liu, X. Q.; Li, C. S.*; Wang, F.* “Silver-Laden Black Phosphorus Nanosheets for an Efficient In Vivo Antimicrobial Application” Small 2020.

2. Yu, Y. H.; Chakraborty P.; Song, J. S.; Zhu, L.; Li, C. S.*; Huang, X. L.* “Easy access to medium-sized lactons through metal carbene migratory insertion enabled 1,4-palladium shift” Nature Communications 2020, 11, 461.

3. Pang, Y. P.+; Zhang, M. Y.+; Chen, D. C.; Chen, W.; Wang, F.; Anwar S. J.; Saunders, M.; Rowles, M. R.; Liu, L. H.; Liu, S. M.; Sitt, A.*; Li, C. S.*; Jia, G. H.* "Why Do Colloidal Wurtzite Semiconductor Nanoplatelets Have an Atomically Uniform Thickness of Eight Monolayers" J. Phys. Chem. Lett. 2019, 10, 3465-3471.

4. Lu, Q. Q.; Song, J. S.; Wu, P.; Li, C. S. *; Thiel, W. * "Mechanistic Insights into the Directing Effect of Thr303 in Ethanol Oxidation by Cytochrome P450 2E1" ACS Catal. 2019. 9, 4892-4901.

5. Zhou, H.; Ge, L.; Song, J. S.; Jian W. J.; Li, Y. J.; Li, C. S.*; Bao, H. L.* "HOTF-Catalyzed Alkyl-Heck-Type Reaction" iScience 2018, 3, 255-263.

6. Kong X. W.; Song, J. S.; Liu, J.; Meng, M.; Yang, S.; Zeng, M.; Li, C. S.*; Fang, X. Q.* "Bronsted base-catalyzed annulation of allyl ketones and alkynyl 1,2-diketones" Chem. Commun. 2018. 54, 4266-4269.

7. Lu, Q. Q.; Song, J. S.; Zhang, M. Y.; Wei, J.; Li, C. S.* "Theoretical study on the mechanism of hydrogenation of carboxylic acids catalyzed by the Saito catalyst"  Dalton Trans. 2018. 47(7), 2460-2469.

8. Yu, Y. H.; Lu, Q. Q.; Chen, G.; Li, C. S.*; Huang, X. L.* "Palladium-Catalyzed Intermolecular Acylation of Aryldiazoesters with ortho-Bromobenzaldenhydes" Angew. Chem. Int. Ed. 2018, 57,319-323.

9. Liu, B. W.+; Zhang, M. Y.+; Jiang, X. M.*; Li, S. F.; Zeng, H. Y.; Wang, G. Q.; Fan, Y. H.; Su, Y. F.; Li, C. S.*; Guo, G. C.*; Huang, J. S. "Large Second-Harmonic Generation Responses Achieved by the Dimeric [Ge2Se4(μ-Se2)]4- Functional Motif in Polar Polyselenides A4Ge4Se12 (A=Rb,Cs)" Chem. Mater. 2017, 29, 9200-9207.

10. Liao, Y.; Lu, Q. Q.; Chen, G.; Yu, Y. H.; Li, C. S.*; Huang, X. L.* "Rhodium-Catalyzed Azide-Alkyne Cycloaddition of Internal Ynamides: Regioselective Assembly of 5-Amino-triazoles under Mild Conditions" ACS Catal. 2017, 7, 7529-7534.

11. Zhang, M. Y.; Song, J. S.; Lu, Q. Q.; Wei, J.; Wu, P.; Li, C. S.* "Beryllium and Boron decoration form planar tetracoordinate carbon strips at the edge of BCN nanoribbons result in energy gap opposite variation and third-order nonlinear optical response improvement", Chem. Phys. Lett. 2017, 685, 432-437.

12. Dai, W.*; Shang, S. S.; Lv, Y.; Li, G. S.; Li, C. S.*; Gao, S.* "Highly Chemoselective and Enantioselective Catalytic Oxidation of Heteroaromatic Sulfides via High-Valent Manganese(IV)-Oxo Cation Radical Oxidizing Intermediates", ACS Catal. 2017, 7, 4890-4895.

13. Ye, L. T.+; Zhang, M. Y.+; Huang, P.; Guo, G. C.; Hong, M. C.; Li, C. S.*; Irvine, J. T. S.*; Xie, K.* "Enhancing CO2 electrolysis through synergistic control of non-stoichiometry and doping to tune cathode surface structures", Nature Communications 2017, 8, 14785.

14. Huang, J.; Li, C. S.*; Wang, B. J.; Sharon, D. A.; Wu, W.*; Shaik, S.* "Selective Chlorination of Substrates by Halogenase SyrB2 is Controlled by the Protein According to a Combined Quantum Mechanics/Molecular Mechanics and Molecular Dynamics Study", ACS Catal. 2016, 6, 2694-2704.

15. Chen, G.; Song, J. S.; Yu, Y. H.; Luo, X. S.; Li, C. S.*; Huang, X. L.* "Aminofluorination: transition-metal-free N-F bond insertion of diazocarbonyl compounds", Chem. Sci. 2016, 7, 1786-1790.

16. Wang, Y.; Song, J. S.; Ma, X.; Xue, Z. Z.; Hu S. M.; Fu, R. B.; Li, C. S.*; Sheng, T. L.*; Wu, X. T. "Synthesis, Crystal Structure and MMCT of New Cyanide-bridged Complexes cis-MII(dppm)2(CN)2(FeIIIX3)2(M=Ru, Os)", RSC Adv. 2015, 5, 3399-3407.

17. Li, C. S.; Shaik, S.* "How Do Perfluorinated Alkanoic Acids Elicit Cytochrome P450 to Catalyze Methane Hydroxylation? An MD and QM/MM Study", RSC Adv. 2013, 3, 2995-3005.

18. Lai, W. Z.+; Li, C. S.+; Chen, H.; Shaik, S.* "Hydrogen-Abstraction Reactivity Patterns from A to Y: The Valence Bond Way", Angew. Chem. Int. Ed. 2012, 51, 5556-5578.

19. Li, C. S.; Danovich, D.; Shaik, S.* "Blended Hydrogen Atom Abstraction and Proton-Coupled Electron Transfer Mechanisms of Closed-Shell Molecules", Chem. Sci. 2012, 3, 1903-1918.

20. Li, C. S.; Wu, W.*; Cho, K.-B.; Shaik, S.* "Oxidation of Tertiary Amines by Cytochrome P450-Kinetic Isotope Effect as a Spin-State Reactivity Probe", Chem. Eur. J. 2009, 15, 8492-8503.

21. Li, C. S.; Zhang, L. X.; Zhang, C.; Hirao, H.; Wu, W.*; Shaik, S.* "Which Oxidant Is Really Responsible for Sulfur Oxidation by Cytochrome P450?", Angew. Chem. Int. Ed. 2007, 46, 8168-8170.

22. Li, C. S.; Wu, W.*; Kumar, D.; Shaik, S.* "Kinetic Isotope Effect Is a Sensitive Probe of Spin State Reactivity in C-H Hydroxylation of N,N-Dimethylaniline by Cytochrome P450", J. Am. Chem. Soc. 2006, 128, 394-395.

​We mainly focus on the catalytic reactivity of metalloenzymes and related biomimetics by employing molecular dynamics (MD) simulations, QM/MM and QM modelings.

Prof. Sason Shaik: Professor of Chemistry and Director of Lise Meitner Minerva Center for Computational Quantum Chemistry, Institute of Chemistry, part of the Hebrew University.

Prof. Wei Wu: Department of Chemistry, Fujian Provincial Key Lab of Theoretical and Computational Chemistry, Xiamen University.

Prof. Guohua Jia: Department of Chemistry, Curtin University, Perth, Australia.

已指导学生

刘凤娇  硕士研究生  085204-材料工程  

吴鹏  博士研究生  070301-无机化学  

现指导学生

闫雪原  博士研究生  070304-物理化学  

袁彬彬  硕士研究生  070304-物理化学  

肖晗  博士研究生  070304-物理化学  

郝健  硕士研究生  085204-材料工程