姓名 : 许雪飞

技术职务 : 副教授

办公电话 : 010-62796755

通讯地址 : 清华大学李兆基科技大楼B543

电子邮件 : xuxuefei@tsinghua.edu.cn;xuxuefei@gmail.com.

教育背景

9/2001-6/2006      厦门大学化学系,博士

9/1997-7/2001      厦门大学化学系,学士

工作履历

7/2015-              清华大学燃烧能源中心,热能工程系,副教授

7/2013-5/2015      美国明尼苏达大学化学系,Research Associate

7/2010-6/2013      美国明尼苏达大学化学系,博士后

5/2008-5/2010      以色列耶路撒冷希伯莱大学,博士后

2/2008-5/2008     香港浸会大学,研究助理

7/2006-4/2008     厦门大学化学系,讲师

9/2004-2/2005      香港城市大学,研究助理

研究领域

光化学,化学反应动力学(燃烧化学,大气化学),催化反应,材料等领域的理论计算研究

奖励与荣誉

2015年,入选国家第六批青年千人计划

学术成果

1. Meana-Paneda,R.#; Xu, X. #; Ma,H. #; Truhlar, D. G.* J. Phys. Chem. A. 2017, 121, 1693.

DOI: http://dx.doi.org/10.1021/acs.jpca.6b10600

Computational kinetics by variational transition-state theory with semiclassical multidimentional tunneling: direct dynamics rate constants for the abstraction of H from CH3OH by triplet oxygen atoms

2. Bao, J. L.; Zhang, X.*; Xu, X.; Truhlar, D. G.* Phys. Chem. Chem. Phys. 2017, 19, 5839.

DOI: http://dx.doi.org/10.1039/c6cp08896a

Predicting Bond Dissociation Energy and Bond Length for Bimetallic Diatomic Molecules: A Challenge for Electronic Structure Theory

3. Li, X.; Xu, X.*; You, X.*; Truhlar, D. G.* J. Phys. Chem. A. 2016, 120, 4025.

DOI: http://dx.doi.org/10.1021/acs.jpca.6b02600

Benchmark calculations for bond dissociation enthalpies of unsaturated methyl esters and the bond dissociation enthalpies of methyl linolenate

4. Li, S. L.; Xu, X.; Hoyer, C. E.; Truhlar, D. G.* J. Phys. Chem. Lett. 2015, 6, 3352.

DOI: http://dx.doi.org/110.1021/acs.jpclett.5b01609

Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole

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

DOI: http://dx.doi.org/10.1021/jacs.5b04845

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

DOI: http://dx.doi.org/10.1021/jacs.5b06634

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

6. Li, S. L.; Xu, X.; Truhlar, D. G.* Phys. Chem. Chem. Phys. 2015, 17, 20093.

DOI: http://dx.doi.org/10.1039/C5CP02461G

Computational Simulation and Interpretation of the Low-Lying Excited Electronic States and Electronic Spectrum of Thioanisole

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

DOI: http://dx.doi.org/10.1021/acs.jctc.5b00081

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?

8. Bao, J.; Yu, H. S.; Duanmu K.; Makeev, M.; Xu, X.; Truhlar, D. G.* ACS. Catal. 2015, 5, 2070.

DOI: http://dx.doi.org/10.1021/cs501675t

Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals

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

DOI: http://dx.doi.org/10.1021/ja509016a

Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling

10. Hoyer, C.; Xu, X.; Ma, D.; Gagliardi, L.; Truhlar, D. G.* J. Chem. Phys. 2014, 141, 114104.

DOI: http://dx.doi.org/10.1063/1.4894472 

Diabatization Based on the Dipole and Quadrupole: The DQ Method

11. Yang, K. R.; Xu, X.; Zheng, J.; Truhlar, D. G.* Chem. Sci. 2014, 5, 4661.

DOI: http://dx.doi.org/10.1039/C4SC01967A

Full-Dimensional Potentials and State Couplings and Multidimensional Tunneling Calculations for the Photodissociation of Phenol

12. Wang, B.; Yang, K. R.; Xu, X.; Isegawa, M.; Leverentz, H. R.; and Truhlar, D. G.* Acc. Chem. Res. 2014, 47, 2731.

DOI: http://dx.doi.org/10.1021/ar500068a

Quantum Mechanical Fragment Methods Based on Partitioning Atoms or Partitioning Coordinates

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

DOI: http://dx.doi.org/10.1021/ct500128s

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

14. Yang, K. R.; Xu, X.; and Truhlar, D. G.*, J. Chem. Theory Comput. 2014, 10, 924. 

DOI: http://dx.doi.org/10.1021/ct401074s

Anchor Points Reactive Potential for Bond-Breaking Reactions

15. Zheng, J.; Xu, X.; Meana-Pa?eda, Rubén.; Truhlar, D. G.*, Chem. Sci. 2014, 5, 2091.

DOI: http://dx.doi.org/10.1039/C3SC53290A 

Army Ants Tunneling for Classical Simulations

16. Li, S. H.; Marenich, A. V.; Xu, X.; and Truhlar, D. G.*, J. Phys. Chem. Lett. 2014, 5, 322.

DOI: http://dx.doi.org/10.1021/jz402549p

Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections.

17. Luo, S.; Averkiev, B.; Yang, K. R.; Xu, X.; and Truhlar, D. G.*, J. Chem. Theory Comput. 2014, 10, 102.

DOI: http://dx.doi.org/10.1021/ct400712k

Density Functional Theory of Open-Shell Systems and Spin Transitions: The Fourth-Period Transition Metal Atoms and Their Cations.

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

DOI: http://dx.doi.org/10.1021/ct400447f

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

19. Verma, P.; Xu, X.; Truhlar, D. G.* J. Phys. Chem. C 2013, 117, 12648.

DOI: http://dx.doi.org/10.1021/jp402884h

Adsorption on Fe-MOF-74 for C1-C3 Hydrocarbon Separation

20. Yang, K. R.; Xu, X.; Truhlar, D. G.* Chem. Phys. Lett. 2013, 573, 84.

DOI: http://dx.doi.org/10.1016/j.cplett.2013.04.036

Direct Diabatization of Electronic States by the Fourfold-Way: Including Dynamical Correlation by Multi-Configuration Quasidegenerate Perturbation Theory with Complete Active Space Self-Consistent-Field Diabatic Molecular Oribitals

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

DOI: http://dx.doi.org/10.1021/jz301935x

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

22. Xu, X.; Yu, T.; Papajak, E.; and Truhlar, D. G.*, J. Phys. Chem. A 2012, 116, 10480.

DOI: http://dx.doi.org/10.1021/jp307504p

Multi-Structural Variational Transition State Theory: Kinetics of the Hydrogen Abstraction from Carbon-2 of 2-Methyl-1-propanol by Hydroperoxyl Radical Including All Structures and Torsional Anharmonicity

23. Xu, X.; Papajak, E.; Zheng, J.; and Truhlar, D. G.*, Phys. Chem. Chem. Phys. 2012, 14, 4204.

DOI: http://dx.doi.org/10.1039/c2cp23692c

Multi-Structural Variational Transition State Theory: Kinetics of the 1,5-Hydrogen shift Isomerization of 1-Butoxyl Radical Including All Structures and Torsional Anharmonicity

24. Xu, X.; Truhlar, D. G.*, J. Chem. Theory Comput. 2012, 8, 80.

DOI: http://dx.doi.org/10.1021/ct200558j

Performance of Effective Core Potentials for Density functional Calculations on 3d Transition Metals

25. Papajak, E.; Seal, P.; Xu, X.; and Truhlar, D. G.*, J. Chem. Phys. 2012, 137, 104314.

DOI: http://dx.doi.org/10.1063/1.4742968

Thermochemistry of Radicals formed by Hydrogen Abstraction from 1-Butanol, 2-Methyl-1-Propanol, and Butanal

26. Xu, X.; Truhlar, D. G.*, J. Chem. Theory Comput. 2011, 7, 2766.

DOI: http://dx.doi.org/10.1021/ct200234r

Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds

27. Papajak, E.; Zheng, J.; Xu, X.; Leverentz, H. R. and Truhlar, D. G.* J. Chem. Theory Comput. 2011, 7, 3027.

DOI: http://dx.doi.org/10.1021/ct200106a

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

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

DOI: http://dx.doi.org/10.1021/ct2001057

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

29. Zheng, J.; Xu, X.; Truhlar D. G.* Theor. Chem. Acc. 2011, 128, 295.

DOI: http://dx.doi.org/10.1007/s00214-010-0846-z

Minimally augmented Karlsruhe Basis Sets

30. Li, Y. J.; Deng, Z. Y.; Xu, X.; Wu, H. B.; Cao, Z. X.; Wang, Q. M.* Chem. Commun. 2011, 47, 9179.

DOI: http://dx.doi.org/10.1039/c1cc12857d

Methanol Triggered Ligand Flip Isomerization in a Binuclear Copper (I) Complex and the Luminescence Response

31. Xu, X.; Zilberg, S.; Haas, Y.* J. Phys. Chem. A. 2010, 114, 4924.

DOI: http://dx.doi.org/10.1021/jp911250g

Electrophilic Aromatic Substitution: the Role of Electronically Excited States.

32. Al-Jabour, S.; Baer, M.; Deeb, O.; Leibscher, M.; Manz, J.; Xu, X.; Zilberg, S.; J. Phys. Chem. A. 2010, 114, 2991.

DOI: http://dx.doi.org/10.1021/jp905038t

Molecular Symmetry Properties of Conical Intersections and Non-Adiabatic Coupling Terms: Theory and Quantum Chemical Demonstration for Cyclopenta-2,4-Dienimine C5H4NH

33. Xu, X.; Kahan, A.; Zilberg, S.; Haas, Y.*; J. Phys. Chem. A. 2009, 113, 9779.

DOI: http://dx.doi.org/10.1021/jp904097k

Photo-Reactivity of a Push-Pull Merocyanine in Static Electric Fields: a Three State Model of Isomerization Reactions Involving Conical Intersections

34. Chen, M. L.; Xu, X.; Cao, Z. X.; Wang, Q. M.*; Inorg. Chem. 2008, 47, 1877.

DOI: http://dx.doi.org/10.1021/ic702023e

Ligand- and Anion-Controlled Formation of Silver Alkynyl Oligomers from Soluble Precursors

35. Xu, X.; Cao, Z. X.*; Zhang, Q. E.; J. Phys. Chem. A. 2007, 111, 5775.

DOI: http://dx.doi.org/10.1021/jp071975+

What Definitively Controls the Photochemical Activity of Methylbenzonitriles and Methylanisoles? Insights from Theory

36. Chen, X.; Xu, X.; Cao, Z. X.*; J. Phys. Chem. A. 2007, 111, 9255.

DOI: http://dx.doi.org/10.1021/jp0727502

Theoretical Study on the Singlet Excited State of Pterin and Its Deactivation Pathway

37. Xu, X.; Cao, Z. X.*; Zhang, Q. E.; J. Phys. Chem. A. 2006, 110: 1740.

DOI: http://dx.doi.org/10.1021/jp055695a

Computational Characterization of Low-Lying States and Intramolecular Charge Transfers in N-Phenylpyrrole and the Planar-Rigidized Fluorazene

38. Xu, X.; Cao, Z. X.*; Zhang, Q. E.; J. Chem. Phys. 2005, 122, 194305.

DOI: http://dx.doi.org/10.1063/1.1895673

Theoretical Study of Photoinduced Singlet and Triplet Excited States of 4-Dimethylaminobenzonitrile and Its Derivatives

39. Xu, X.; Cao, Z. X.*; Zhang, R. Q.*; Zhang, Q. E.; J. Theor. Comput. Chem. 2008, 7, 719.

DOI: http://dx.doi.org/10.1142/S0219633608004088

Intramolecular Charge Transfer and Photoisomerization of the DCM Styrene Dye: A Theoretical Study