Interplay of Experiment, Theory and Computation in Modern Chemistry

(现代化学中的实验、理论与计算)

Theoretical Chemistry Center, Department of Chemistry, Tsinghua University, China

Jun Li (李 隽)

Email: junli@tsinghua.edu.cn

Abstract: With the development of relativity and quantum mechanics, the fundamental theoretical foundation of chemical science has been well founded. The emergence of computation science and technology has brought chemistry into a new era where experiment and theory can work together. Computational chemistry has now become an essential part of modern chemistry, and chemistry is thereby no longer a purely experimental science. In this talk, we will provide an overview on the importance of close interplay of experiment, theory and computation. Successful examples will be presented involving the findings of actinide-noble-gas bonding,^[1] Au₂₀ nanocluster,^[2] borophene (B₃₆, B₃₅)^[3] and borospherene (B₄₀),^[4] single-atom catalysts and germinal-atom catalysts.^[5,6] A perspective will be given to the future development of achieving atomically precise chemistry with close collaboration between experiment and theory.

References

1) J. Li, B. E. Bursten, B.-Y. Liang, L. Andrews, "Noble Gas-Actinide Compounds: Complexation of the CUO Molecule by Ar, Kr, and Xe Atoms in Noble Gas Matrices", Science, 2002, 295, 2242 – 2245.

2) J. Li, X. Li, H.-J. Zhai, L.-S. Wang, "Au₂₀: A Tetrahedral Cluster", Science, 2003, 299, 864–867.

3) Z. A. Piazza, H.-S. Hu, W.-L. Li, Y.-F. Zhao, J. Li, L.-S. Wang, "Planar Hexagonal B₃₆ as a Potential Basis for Extended Single-Atom Layer Boron Sheets", Nature Commun., 2014, 5, 3113.

4) H.-J. Zhai, Y.-F. Zhao, W.-L. Li, Q. Chen, H. Bai, H.-S. Hu, Z. A. Piazza, W.-J. Tian, H.-G. Lu, Y.-B. Wu, Y.-W. Mu, G.-F. Wei, Z.-P. Liu, J. Li, S.-D. Li, L.-S. Wang, "Observation of an All-Boron Fullerene", Nature Chem., 2014, 6, 727-731.

5) B. Qiao, A. Wang, X. F. Yang, L. F. Allard, Z. Jiang, Y. Cui, J. Liu, J. Li, T. Zhang, "Single-Atom Catalysis of CO Oxidation Using Pt₁/FeO_x", Nature Chem. 2011, 3, 634.

6) X. Hai, Y. Zheng, Q. Yu, N. Guo, S. Xi, X. Zhao, S. Mitchell, X. Luo, V. Tulus, M. Wang, X. Sheng, L. Ren, X. Long, J. Li, P. He, H. Lin, Y. Cui, X. Peng, J. Shi, J. Wu, C. Zhang, R. Zou, G. Guillén-Gosálbez, J. Pérez-Ramírez, M. J. Koh, Y. Zhu, J. Li, J. Lu, “Geminal-atom catalysis for cross-coupling”, Nature, 2023, 621, DOI: 10.1038/s41586-023-06529-z

个人简介 (http://www.junlilab.org)

报告人简介:

李 隽博士，清华大学化学系教授, 理论化学中心主任。1992年在中国科学院福建物质结构研究所获博士学位，师从我国著名化学家卢嘉锡院士。1994-1997年在德国和美国从事博士后研究工作，1997-2007年先后担任Ohio州立大学Research Scientist、美国西北太平洋国家实验室Senior Research Scientist和Chief Scientist。2007年全职回国, 入选教育部长江学者特聘教授，国家杰出青年基金获得者。 2010年当选为美国科学促进会会士(AAAS Fellow)，2020年当选中国化学会会士。

目前在SCI杂志上发表论文500余篇，其中在国际顶级杂志(Science, PNAS, Nature及其子刊, JACS, Angew. Chem., Chem. Sci., Acc. Chem Res.)上发表论文150余篇，论文引用～50000次。主要从事镧系锕系重元素相对论量子化学、计算催化化学和理论团簇化学。