教育经历

2008.09 – 2013.07    清华大学，化学，理学博士

2011.12 – 2012.11    赫尔辛基大学（芬兰），理论与计算化学

2005.09 – 2008.07    中国矿业大学，物理化学，理学硕士

2001.09 – 2005.07   中国矿业大学，应用化学，理学学士

工作经历

2018.04 – 2018.12   名古屋大学（日本），ITbM研究员

2017.10 – 2018.03  分子科学研究所（日本），分子科学研究所（IMS）研究员

2016.04 – 2017.01  分子科学研究所（日本），日本学术振兴会（JSPS）研究员

2013.08 – 2017.09  中国科学院上海应用物理研究所，助理研究员

文章著作 

40. Ruiming Liu, Xiaosen Pan, Zijun Xu, Lin Cheng, Dongsheng Ma, Lulu Cai*, Xiao-Gen Xiong, Liyu Zheng, Qin Yue*. Sustainable Poly Thioctic Acid-Based Elastomer for Super-Stretchable Electronic Sensors. Advanced Functional Materials, DOI: 10.1002/adfm.202512794.

39. Mingze Hao, Xiao-Gen Xiong, Zhenwen Li, Dongsheng Ma, Lulu Cai*, Shaojie Lu, Qin Yue*. Adsorption-Catalysis Synergy Boosting the Conversion of Polysulfide over Mesoporous Carbon Confined Molecular Catalysts. Advanced Energy Materials, DOI: 10.1002/aenm.202501226.

38. Nan Zhao, Liyuan Zheng, Yulin Sun, Luxi Zhang, Qi Qing, Shuang Liu, Zhe Wang*, Xiao-Gen Xiong*, Xiangke Wang, and Yuexiang Lu*. Accelerated crystallization of zeolites under ambient condition via microplasma electrochemistry. Small Methods, DOI: 10.1002/smtd.202500404.

37. Qi Qing, Junhan Luo, Shuang Liu, Jingyu Wang, Zhe Wang*, Xiao-Gen Xiong*, Jing Chen, Yuexiang Lu*. General synthesis of covalent organic frameworks under ambient condition within minutes via microplasma electrochemistry approach. Nature Communications, 2025, 16, 2571(15).

36. Changcai Han, Wen Liu, Lulu Huang, Xiao-Gen Xiong, Changwu Dong*, Xiaopeng Xing*, Hongtao Liu. Probing the geometric and electronic structure of rhodium oxide clusters (RhO)n- (n = 2–4) by anion photoelectron spectroscopy and theoretical calculations. Journal of Molecular Structure, 2024, 1318, 139336. 

35. De-Gui Wu#, Xiao-Gen Xiong#, Zhong-Dong Zhao, Shu-Qin Song*, Zhao-Bin Ding*. Unravelling ligand topology effect on the binding of oxygen reduction reaction intermediates on Fe‐Nx-C single-atom catalysts. Chinese Journal of Catalysis, 2024, 59, 214–224.

34. Jing Hong, Changcai Han, Zejie Fei, Yuan-yuan Tang, Yan-Cheng Liu, Lulu Zhou, Hongtao Liu, Xiao-Gen Xiong, Changwu Dong*. Mass Spectrum and Theoretical Calculation for Azide Radical Complexes with Uranyl (V) Cation [UO2(N3)n]+ (n = 1-4). Journal of Nuclear and Radiochemistry, 2023, 45(5), 466-476.

33. Zejie Fei#, Jia-Qi Wang#, Rulin Tang, Yuzhu Lu, Changcai Han, Yongtian Wang, Jing Hong, Changwu Dong, Hanshi Hu, Xiao-Gen Xiong*, Chuan-Gang Ning*, Hongtao Liu* and Jun Li. The Unusual Quadruple Bonding of Nitrogen in ThN. Nature Communications, 2023, 14, 7677(7).

32. Imran Muhammad, Shehzad Ahmed, Hao Cao, Zhen Yao, Danish Khan, Asif Mahmood, Tanveer Hussain, Xiao-Gen Xiong, Rajeev Ahuja*, Yang-Gang Wang*. 3D porous sulfur-graphdiyne with splendid electrocatalytic and energy storage application. Materials Today Chemistry, 2023, 34, 101756

31. Jing Hong, Changcai Han, Zejie Fei, Yuanyuan Tang, Yancheng Liu, Hong-Gang Xu, Mingqing Wang, Hngtao Liu, Xiao-Gen Xiong* and Changwu Dong*. The additional nitrogen atom breaks the uranyl structure: a combined photoelectron spectroscopy and theoretical study of NUO2−. Physical Chemistry Chemical Physics, 2023, 25, 4794-4802.

30. Changcai Han, Jing Hong, Zejie Fei, Hong-Guang Xu, Muzhou Wang, Xiao-Gen Xiong, Changwu Dong* and Hongtao Liu*. Probing the structures and bonding of Ag/H end-capping acetylene and polyyne, AgC2nH− (n = 1, 2), a combined photoelectron imaging and quantum chemical calculation study. Chemical Physics Letters, 2022, 802, 139783.

29. Shiwen Huang, Xinjian Su, Yanzhen Wu, Xiao-Gen Xiong and Yiliu Liu*. Promoting halogen-bonding catalyzed living radical polymerization through ion-pair strain. Chemical Science, 2022, 13, 11352-11359.

28. Zhe Wang, Bin Li, Hailin Shang, Xue Dong, Liqin Huang, Qi Qing, Chao Xu, Jing Chen, Hongtao Liu, Xiangke Wang*, Xiao-Gen Xiong* and Yuexiang Lu*. Photo-induced removal of uranium under air without external photocatalysts. Green Chemistry, 2022, 24. 7092-7099.

27. 沈祥建，熊孝根，高飞雪*. 国家自然科学基金2021年度化学理论与机制项目评审综述(二). 中国科学：化学. 2022, 52(4), 600-607.

26. 沈祥建，熊孝根，高飞雪*. 国家自然科学基金2021年度化学理论与机制项目评审综述. 中国科学：化学. 2022, 52(3), 465-472.

25. Changcai Han#, Xiao-Gen Xiong#, Jing Hong, Shuai-Ting Yan, Zejie Fei, Hongtao Liu and Changwu Dong*. Probing the electronic structure and Au–C bonding in AuC2nH (n = 4–7) using photoelectron imaging spectroscopy and quantum chemical calculations. Physical Chemistry Chemical Physics, 2022, 24, 5039-5047.

24. Yongtian Wang, Changhai Han, Jing Hong, Zejie Fei, Changwu Dong*, Hongtao Liu* and Xiao-Gen Xiong. A combined photoelectron-imaging spectroscopic and theoretical investigation on the electronic structure of the VO2H anion. RSC Advances, 2021, 11, 18729-18736.

23. Quan Manh Phung*, Masaya Hagai, Xiao-Gen Xiong and Takeshi Yanai*. Polarization Consistent Basis Sets with Projector Augmented Wave Method: A Renovation Brought by PAW into Gaussian Basis Sets. Physical Chemistry Chemical Physics, 2020, 22, 27037-27052.

22. Aining Yao, Xiao-Gen Xiong, Mingliang Kang*, Yanan Guo, Chong Chen and Taiwei Chu. Direct dissolution of UO2 in carboxyl-functionalized ionic liquids in the presence or absence of Fe-containing ionic liquids. Dalton Transactions, 2020,49, 14881-14890.

21. Lei Cao, Shiqing Huang, Wei Liu, Hongyan Zhao, Xiao-Gen Xiong, Jian-Ping Zhang, Li-Min Fu, Xiaoyu Yan*. Thermally Activated Delayed Fluorescence from d10 Metal Carbene Complexes via Intermolecular Charge Transfer and Multicolor Emission with a Monomer-Dimer Equilibrium. Chemistry - A European Journal, 2020, 26(71), 17222-17229.

20. Xiao-Gen Xiong*, Akira Sugiura and Takeshi Yanai*. Projector Augmented Wave Method with Gauss-type Atomic Orbital Basis: Implementation of Generalized Gradient Approximation and Mesh Grid Quadrature. Journal of Chemical Theory and Computation, 2020, 16, 4883-4898.

19. Xiao-Gen Xiong* and Hong-Tao Liu*. Anion photoelectron spectroscopy and theoretical study of HAuCN and HAuCN-: spin-orbit coupling and low-lying excited states. The Journal of Physical Chemistry A, 2020, 124, 4712-4719.

18. Yan-Li Li, Xiao-Gen Xiong and Hong-Tao Liu*. Theoretical analyses of chemical bonding in terminal EThF2 (E = O, S, Se, Te). Nuclear Science and Techniques, 2019, 30: 70.

17. Yanli Li, Jinghan Zou, Xiao-Gen Xiong∗, Hua Xie, Zichao Tang,* Min Ge, Yafan Zhao and Hong-Tao Liu*. Anion photoelectron spectroscopy and chemical bonding of ThO2− and ThO3−. The Journal of Chemical Physics, 2018, 148, 244304.

16. Yanli Li, Jinghan Zou, Xiao-Gen Xiong∗, Jing Su, Hua Xie, Zejie Fei, Zichao Tang* and Hong-Tao Liu*. Probing Chemical Bonding and Electronic Structures in ThO− Using Anion Photoelectron Imaging and Theoretical Calculations. Journal of Physical Chemistry A, 2017, 121(10), 2108 - 2113.

15. Takeshi Yanai*, Masaaki Saitow, Xiao-Gen Xiong, Jakub Chalupský, Yuki Kurashige, Sheng Guo, and Sandeep Sharma. Multistate complete-active-space second-order perturbation theory based on density matrix renormalization group reference states. Journal of Chemical Theory and Computation, 2017, 13, 4829−4840.

14. Xiao-Gen Xiong* and Takeshi Yanai*. Projector Augmented Wave Method Incorporated into Gauss-type Atomic Orbital Based Density Functional Theory. Journal of Chemical Theory and Computation, 2017, 13, 3236−3249.

13. Cong-Qiao Xu, Xiao-Gen Xiong, Wan-Lu Li, and Jun Li*. Periodicity and Covalency of [MX2]- (M = Cu, Ag, Au, Rg; X = H, Cl, CN) Complexes. European Journal of Inorganic Chemistry, 2016, 1395 – 1404.

12. Xiaojing Guo*, Xiao-Gen Xiong, Cheng Li, Hengfeng Gong, Ping Huai, Jiangtao Hu, Chan Jin, Liangliang Huang and Guozhong Wu*. DFT investigations of uranium complexation with amidoxime-, carboxyl- and mixed amidoxime/carboxyl-based host architectures for sequestering uranium from seawater. Inorganica Chimica Acta, 2016, 441, 117 - 125.

11. Han Han*, Cheng Cheng, Xiao-Gen Xiong, Jing Su, Jian-Xing Dai, Hui Wang, Gen Yin and Ping Huai*. Piezoelectric, Mechanical and Acoustic Properties of KNaNbOF5 from First-Principles Calculations. Materials, 2015, 8(12), 8578 - 8589.

10. Xiao-Gen Xiong, Yi-Lei Wang, Cong-Qiao Xu, Yi-Heng Qiu, Lai-Sheng Wang* and Jun Li*, etc. On the Gold-Ligand Covalency in Linear [AuX2]- Complexes. Dalton Transactions, 2015, 44, 5535-5546.

9. Xiao-Gen Xiong, Wenhua Xu, Jun Li* and Pekka Pyykkö*. Aspects of bonding in small gold clusters. International Journal of Mass Spectrometry, 2013, 354-355, 15-18.

8. Hong-Tao Liu#, Xiao-Gen Xiong#, Phuong Diem Dau, Yi-Lei Wang, Dao-Ling Huang, Jun Li* and Lai-Sheng Wang*. Probing the Nature of Au-C bonding in Alkynyl-Gold(I) Complexes. Nature Communications, 2013, doi:10.1038/ncomms3223.

7. Xiao-Gen Xiong and Pekka Pyykkö*. Unbridged Au(II)-Au(II) bonds are theoretically allowed. Chemical Communications, 2013, 49, 2103-2105.

6. Chuan-Gang Ning, Xiao-Gen Xiong, Yi-Lei Wang, Jun Li* and Lai-Sheng Wang*. Probing the electronic structure and chemical bonding of the ”staple” motifs of thiolate gold nanoparticles: Au(SCH3)-2 and Au2(SCH3)-3. Physical Chemistry Chemical Physics, 2012, 14, 9323-9329.

5. Hong-Tao Liu, Yi-Lei Wang, Xiao-Gen Xiong, Phuong Diem Dau, Zachary A. Pizza, Dao-Ling Huang, Cong-Qiao Xu, Jun Li* and Lai-Sheng Wang*. The electronic structure and chemical bonding in gold dihydride: AuH2− and AuH2. Chemical Science, 2012, 3, 3286-3295.

4. Han-Shi Hu, Yi-Heng Qiu., Xiong Xiao-Gen, W. H. Eugen Schwarz* and Jun Li*. On the maximum bond multiplicity of carbon: unusual CU quadruple bonding in molecular CUO. Chemical Science, 2012, 3, 2786-2796.）

3. Rhitankar Pal, Wei Huang, Yi-Lei Wang, Han-Shi Hu, Satya Bulusu, Xiao-Gen Xiong, Jun Li*, Lai-Sheng Wang*, and Xiao Cheng Zeng*. Chemisorption-Induced 2D–3D–2D Structural Transitions in Gold Heptamer: (CO)nAu7– (n = 1–4). The Journal of Physical Chemistry Letters, 2011, 2 (18), 2288-2293.

2. Hong-Tao Liu, Xiao-Gen Xiong, Phuong Diem Dau, Yi-Lei Wang, Jun Li* and Lai-Sheng Wang*. The mixed cyanide halide Au(I) complexes, [XAuCN]- (X = F, Cl, Br, and I): evolution from ionic to covalent bonding. Chemical Science, 2011, 2, 2101-2108.

1. Pekka Pyykkö*, Xiao-Gen Xiong and Jun Li*. Aurophilic attractions between a closed-shell molecule and a gold cluster. Faraday Discussions, 2011, 152, 169-178.