Xuefei XU

Associate Professor

Address:Tsinghua University, Center for Combustion Energy, Beijing 100084, China
Office:Lee Shau Kee Science and Technology Building B-551
Tel:(+86) 10-62796755;

Education Background

9/2001-6/2006     Ph.D., Physical Chemistry (Theoretical Chemistry), Xiamen University, China

9/1997-7/ 2001    B.S., Chemistry, Xiamen University, China

Work Experiences

2015-                  Associate professor, Center for Combustion Energy, Tsinghua University

7/2013-5/2015    Research associate in the group of Prof. Donald G. Truhlar at the University of Minnesota, Twin Cities, USA

7/2010-6/2013    Postdoctoral associate in the group of Prof. Donald G. Truhlar at the University of Minnesota, Twin Cities, USA

5/2008-5/2010    Postdoctoral fellow in the group of Prof. Yehuda Haas, at The Hebrew University of Jerusalem, Jerusalem, Israel

2/2008-5/2008    Research assistant, Department of Chemistry, Hong Kong Baptist University, Hong Kong SAR

9/2004-2/2005    Research assistant, Physics and Materials Science, City University of Hong Kong, Hong Kong SAR Faculty

7/2006-5/2008    Lecturer, Department of Chemistry, Xiamen University, Xiamen, China

Other Professional Positions


Research Areas and Interests

Theoretical and Computational Chemistry:  Excited States, Spectroscopy,  Photochemistry , Nonadiabatic Dynamics, Combustion Chemistry and Kinetics, Catalyst

Honors and Awards


Books and Patents


Journal Publications

Publications (ORCID: 0000-0002-2009-0483; Researcher ID: J-1360-2014)

Selected Publications:

1. Yan, L.; Javoy, S.; Mevel, R.*; Xu, X.* Phys. Chem. Chem. Phys. 2021, 23, 585-596.


A Chemically Consistent Rate Constant for the Reaction of Nitrogen Dioxide with the Oxygen Atom

2. Zhang, Z.; Xu, X.* ACS Appl. Mater, Interfaces 2020, 12, 56987-56994.


Efficient Heteronuclear Diatom Electrocatalyst for Nitrogen Reduction Reaction: Pd–Nb Diatom Supported on Black Phosphorus

3. Zhang, R. M.; Xu, X.*; Truhlar, D. G.* J. Am. Chem. Soc. 2020, 142, 16064-16071.


Selected as JACS Spotlight: J. Am. Chem. Soc. 2020, 142, 16511-16512.


Low-Pressure Limit of Competitive Unimolecular Reactions

4. Wu, J.; Gao, L. G.; Varga, Z.; Xu, X.*; Ren, W.*; Truhlar, D. G.* Angew. Chem. Int. Ed. 2020, 59, 1-6.


Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible

5. Gao, L. G.; Zhang, R.-M; Xu, X.; Truhlar, D. G.* J. Am. Chem. Soc. 2019, 141, 13635-13642.


Quantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving

6. Guo, X.; Zhang, R.-M; Gao, L. G.; Zhang, X.*; Xu, X.* Phys. Chem. Chem. Phys. 2019, 21, 24458-24468.


Computational Kinetics of the Hydrogen Abstraction Reactions of n-Propanol and iso-Propanol by OH Radical

7. Zhang, R.-M.; Truhlar, D. G.; Xu, X.* Research. 2019, ID5373785.


Kinetics of the Toluene Reaction with OH Radical

8. Gao, L. G.; Zheng, J.; Fernández-Ramos, A.; Truhlar, D. G.*; Xu, X.* J. Am. Chem. Soc. 2018, 140, 2906.


Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures

9. Xu, X.; Zheng, J.; Truhlar, D. G.* J. Am. Chem. Soc. 2015, 137, 8026.


Selected as JACS Spotlight: J. Am. Chem. Soc. 2015, 137, 8311.


Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations

10. Xu, X.; Zhang, W.; Tang, M.; Truhlar, D. G.* J. Chem. Theory Comput. 2015, 11, 2036.


Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition metals?

11. Xu, X.; Zheng, J.; Yang, K. R.; Truhlar, D. G. J. Am. Chem. Soc. 2014, 136, 16378.


Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling

12. Xu, X.; Yang, K. R.; and Truhlar, D. G., J. Chem. Theory Comput. 2014, 10, 2070.


Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms

13. Xu, X.; Yang, K. R.; Truhlar, D. G. J. Chem. Theory Comput. 2013, 9, 3612.


Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol

14. Xu, X.; Gozem, S.; Olivucci, M.; Truhlar, D. G. J. Phys. Chem. Lett. 2013, 4, 253.


Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry

15. Xu, X.; Alecu, I. M. and Truhlar, D. G. J. Chem. Theory Comput. 2011, 7, 1667.


How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?

Address: Room 511, Lee Shau Kee Science and Technology Building, Tsinghua University, Haidian Dist., Beijing, China 100084
Tel:(+86) 010-627-98267

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