General

张东辉 男 汉族 博导 大连化学物理研究所
Email: zhangdh@dicp.ac.cn
Telephone:  0411-84379362
Mobile phone:  
Address:  457 Zhongshan Road, Dalian China

Postcode:  116023

Research Areas

Potential Energy Surface

Dynamical Research

Education

Ph.D. 09/89 - 05/94

New York University, New   York, NY, U.S.A.

Dissertation: Polyatomic   Quantum Dynamics

Thesis Supervisor: Professor John Z.H. Zhang

B.S.09/85-07/89

FuDan University, Shanghai,   P.R. China

Major: Physics

Experience

   
Work Experience

Chair Professor, 12/2015 -present

State Key Laboratory of   Molecular Reaction Dynamics

Dalian Institute of Chemical Physics, CAS

Director, 04/2015 -present

State Key Laboratory of   Molecular Reaction Dynamics

Dalian Institute of Chemical Physics, CAS

Professor, 01/2006-present

State Key Laboratory of   Molecular Reaction Dynamics

Dalian Institute of Chemical Physics, CAS

Associate Professor, 07/2000-12/2005

Department of Computational   Science

The National University of Singapore

Assistant Professor, 06/97-06/2000

Department of Computational   Science

The National University of Singapore

Postdoctoral Research   Associate, 05/95-05/97

The James Franck Institute,   The University of Chicago

Postdoctoral Supervisor: Professor John C. Light

Postdoctoral Research Associate,   06/94-04/95

Department of Chemistry, New   York University

Postdoctoral Supervisor: Professor John Z.H. Zhang

Research Assistant,   06/92-06/94

Department of Chemistry, New   York University

Ph.D. Supervisor: Professor John Z.H. Zhang

Teaching Experience
   

Honors & Distinctions

   
Honors

​National Natural Science Awards (2nd class), China, 2014

Liaoning Province Science and Technology Awards (1st class), China, 2013

Outstanding Young Scholar Award, NSFC, China 2006

Collaboration Fund Award for Young Oversea Chinese Scholar, NSFC, China, 2003

National Science Award, AStar, Singapore, 2003

Young Scientist Award, Singapore National Academy of Science, 2000

Margaret and Herman Sokol Postdoctoral Fellowship Award, New York University, 1994

Dean’s Dissertation Fellowship, New York University, 09/93 – 06/94

Developmental Fellowship, New York University, 09/89 – 06/90

Publications

   
Papers

1. D. H. Zhang, J. Z.H. Zhang, Time-dependent treatment of vibrational predissociation within golden rule approximation, J. Chem. Phys.,95, 6449-6455(1991).

2. D. H. Zhang, J. Z.H. Zhang, An efficient time-dependent golden rule treatment for three-dimensional vibrational predissociation of HeI2, J. Phys. Chem.,96, 1575-1578(1992).

3. D. H. Zhang, J. Z.H. Zhang, Zlatko Bačić, A time-dependent golden rulewave packet calculation for vibrational predissociation of D2HF, J. Chem. Phys.,97, 927-934(1992).

4. D. H. Zhang, J. Z.H. Zhang, Zlatko Bačić, Mode-specific decay widths in vibrational predissociation of D2HF, Chem. Phys. Lett.,194, 313-317(1992).

5. D. H. Zhang, J. Z.H. Zhang, Zlatko Bačić, A time-dependent calculation of vibrational predissociation of H2HF, J. Chem. Phys.,97, 3149-3156(1992).

6. D. H. Zhang, J. Z.H. Zhang, Vibrational predissociation of HD-HF, Chem. Phys. Lett.,199, 187-190(1992).

7. D. H. Zhang, O. A. Sharafeddin, J. Z.H. Zhang, Product state distribution in time-dependent quantum wave packet calculation with an optical potential, Chem. Phys.,167, 137-148(1992).

8. D. H. Zhang, J. Z.H. Zhang, Quantum mechanical calculation for photodissociation of hydrogen peroxide, J. Chem. Phys.,98, 6276-6283(1993).

9. D. H. Zhang, J. Z.H. Zhang, Total and partial decay widths in vibrational predissociation of HF dimer, J. Chem. Phys.,98,5978-5981(1993) (JCP Communication).

10. D. H. Zhang, J. Z.H. Zhang, Accurate quantum calculation for the benchmark reaction H2+OHH2O+H in five-dimensional space: Reaction probabilities for J=0, J. Chem. Phys.,99, 5615-5618(1993) (JCP Communication).

11. D. H. Zhang, J. Z.H. Zhang, Photofragmentation of HF dimer: Quantum dynamics studies on ab initio potential energy surfaces, J. Chem. Phys.,99,6624-6633(1993).

12. D. H. Zhang, J. Z.H. Zhang, Accurate quantum calculation for H2+OHH2O+H: Reaction probabilities, cross sections and rate constants, J. Chem. Phys.,100, 2697-2706(1994).

13. Z. T. Cai, D. H. Zhang, J. Z.H. Zhang, Quantum dynamical studies for photodissociation of H2O2at 248 and 266 nm, J. Chem. Phys.,100, 5631-5638(1994).

14. D. H. Zhang, J. Z.H. Zhang,Full-dimensional time-dependent treatment for diatom-diatom reactions: the H2+OH reaction, J. Chem. Phys.,101, 1146-1156(1994).

15. D. H. Zhang, J. Z.H. Zhang, Quantum reactive scattering with a deep well: Time-dependent calculation for H+O2 reaction and bound state characterization for HO2, J. Chem. Phys.,101, 3671-3678(1994).

16. D. H. Zhang, Q. Wu, J. Z.H. Zhang, A time-dependent approach to flux calculation in molecular photofragmentation: vibrational predissociation of HF-DF, J. Chem. Phys.,102,124-132(1995).

17. D. H. Zhang, J. Z.H. Zhang, Accurate time-dependent quantum scattering calculation for diatom-diatom reaction with branching: HD+OHH+DOH, D+HOH, Chem. Phys. Lett.,232, 370-373(1995).

18. D. H. Zhang, Q. Wu, J. Z.H. Zhang, M. Dirke, Z. Bačić, Exact full-dimensional bound state studies for (HF)2, (DF)2, and HFDF, J. Chem. Phys.,102,2315-2325 (1995).

19. M. Dirke, Z. Bačić, D. H. Zhang, J. Z.H. Zhang Vibrational predissociation of HF dimer in vHF=1: influence of initially excited intermolecular vibrations on the fragmentation dynamics, J. Chem. Phys.,102, 4382-4389(1995).

20. D. H. Zhang, J. Z.H. Zhang, Y. Zhang, D. Wang, Q. Zhang, Quantum dynamics study of the reaction HD+OHH+DOH, D+HOH, J. Chem. Phys.,102, 7400-7408(1995).

21. Q. Wu, D. H. Zhang, J. Z.H. Zhang,6D quantum calculation of energy levels for HF stretching excited (HF)2, J. Chem. Phys.,103, 2548-2554(1995).

22. D. H. Zhang, J. Z.H. Zhang, Quantum calculations of reaction probabilities for HO+COH+CO2and bound states of HOCO, J. Chem. Phys.,103, 6512-6519(1995).

23. Y. Zhang, D. Zhang, W. Li, Q. Zhang, D. Wang, D. H. Zhang, J. Z.H. Zhang, Quantum dynamics study for D2+OHreaction, J. Phys. Chem.,99, 16824-16828(1995).

24. T. Peng, D. H. Zhang, J. Z.H. Zhang, R. Schinke, Reaction of O(1D)+H2HO+H, A three-dimensional quantum dynamics study, Chem. Phys. Lett.,248, 37-42(1996).

25. D. H. Zhang, J. Z.H. Zhang, Time-dependent quantum dynamics for gas-phase and gas-surface reactions, in Dynamics of molecules and chemical reactions edited by R. E. Wyatt and J. Z. H. Zhang (Marcel Dekker, New York, 1996).

26. D. H. Zhang, J. C. Light, Potential inversion via variational generalized inverse, J. Chem. Phys.,103, 9713-9720(1995).

27. D. H. Zhang, J. C. Light, A six dimensional quantum study for atom-triatom reactions: The H+H2OH2+OH reaction, J. Chem. Phys.,104, 4544-4553(1996).

28. D. H. Zhang, J. C. Light, Cumulative reaction probability via transition state wave packets, J. Chem. Phys.,104, 6184-6191(1996).

29. D. H. Zhang, J. C. Light, Quantum state-to-state reaction probabilities for the H+H2OH2+OH reaction in six dimensions, J. Chem. Phys.,105, 1291-1294(1996)(JCP Communication).

30. W. Zhu, J. Dai, J. H.Z. Zhang,D. H. Zhang,State-to-state time-dependent quantum calculation for reaction H2+OHH+H2O in six dimensions, J. Chem. Phys.,105, 4881-4884(1996) (JCP Communication).

31. D. H. Zhang, J. C. Light, The cumulative reaction probability for the H2+OH reaction, J. Chem. Phys.,106, 551-563(1997).

32. H. Tang,D. H. Zhang, Studies on determination of degree of coupling of Fermi resonance, Chem. Phys. Lett.,265, 84-90(1997).

33. D. H. Zhang, J. C. Light, Mode specificity in the H + HOD reaction: a full dimensional quantum study, J. Chem. Soc., Faraday Trans., 93,691-697(1997).

34. W. Zhu, J. Z. H. Zhang, Y. C. Zhang, Y. B. Zhang, L. X. Zhan, S. L. Zhang, D. H. Zhang, Quantum dynamics study of H2+CNHCN+H reaction in full dimensions, J. Chem. Phys.,189, 3509-3516(1998).

35. D. H. Zhang, J. C. Light,S.-Y. Lee, Quantum rate constant for the H2+OH reaction with the centrifugal sudden approximation, J. Chem. Phys.,109, 79-86(1998).

36. W. Zhu, J. Z. H. Zhang, D. H. Zhang, Full dimension quantum dynamics calculation for D2+CN reaction, Chem. Phys. Lett.,292, 46-50(1998).

37. R. B. Lehoucq, S. K. Gray, D. H. Zhang, J. C. Light, Vibrational eigenstates of four-atom molecules: A parallel strategy employing the implicitly restarted Lanczos method, Comput. Phys. Comm.,109, 15-26(1998).

38. J. C. Light,D. H. Zhang, The Quantum Transition State Wave packet Method, Faraday Discuss,110, 105-118(1998).

39. D. H. Zhang, S.-Y. Lee, Effects of reagent rotational excitation on the dynamics of H2+OHH2O+H, J. Chem. Phys.,109, 2708-2716(1998).

40. D. H. Zhang, S.-Y. Lee, Fully converged integral cross sections of diatom-diatom reactions and the accuracy of the centrifugal sudden approximation in the H2+OH reaction, J. Chem. Phys.,110, 4435-4444(1999).

41. D. H. Zhang, J. Z. H. Zhang, A uniform J-shifting approach for calculating reaction rate constant, J. Chem. Phys.,110, 7622-7626(1999).

42. D. H. Zhang, D.Y. Wang, T. Peng, J. Z.H. Zhang, A Direct SOFA Quantum Dynamics for Chemical Reactions, Chem. Phys. Lett.,307, 453-462(1999).

43. D. H. Zhang, J. C. Light, S.-Y. Lee, Transition state wave packet study of hydrogen diffusion on Cu(100) surface, J. Chem. Phys.,111, 5741-5753(1999).

44. M. A. Collins,D. H. Zhang, Application of interpolated potential energy surfaces to quantum reactive scattering, J. Chem. Phys.,111, 9924-9931(1999).

45. D. H. Zhang, S.-Y. Lee, Effects of reagent rotation and the accuracy of the centrifugal sudden approximation in the H2+CN reaction, J. Chem. Phys.,112, 203-211(2000).

46. D. H. Zhang, J. Z. H. Zhang, The semirigid vibrating rotor target model for atom-polyatom reaction: Application to H+H2OH2+OH, J. Chem. Phys.,112, 585-591(2000).

47. J. Z. H. Zhang,D. H. Zhang, Quantum wavepacket approach to chemical reaction dynamics, Perspective on “Dynamics of the collinear H+H2reaction. I. Probability density and flux”, Theoretical Chemistry Accounts, 103, 300-305(2000).

48. D. H. Zhang, S.-Y. Lee, M. Baer, Quantum mechanical integral cross sections and rate constant for the F+HD reaction, J. Chem. Phys.,112, 9802-9809(2000).

49. R. P. Bettens, M. A. Collins,D. H. Zhang, Ab initio potential energy surface for the reactions between H2O and H, J. Chem. Phys.,112, 10162-10172(2000).

50. T. Peng, D. H. Zhang, D. Y. Wang, Y. M. Li, J. Z. H. Zhang, Dynasol: A visual Quantum Dynamics Package, Comp. Phys. Comm.,128, 492–495(2000).

51. M. L. Wang, Y. Li, J. Z. H. Zhang,D. H. Zhang, Application of semirigid vibrating rotor target model to reaction of H+CH4CH3+H2, J. Chem. Phys., 113, 1802-1806(2000).

52. D. H. Zhang, M. A. Collins, S.-Y. Lee, First-Principles Theory for the H+H2O, D2O Reactions, Science, 290, 961-963(2000).

53. M. Yang, D. H. Zhang, M. A. Collins, S.-Y. Lee, Quantum dynamics on new potential surfaces for the H2+OHH2O+H reaction, J. Chem. Phys.,114, 4759-4762 (2001) (JCP Communication).

54. Y.M. Li, M. L. Wang, J. Z. H. Zhang,D. H. Zhang, Semirigid vibrating rotor target calculation for reaction H+HODH2+OH, HD+OH, J. Chem. Phys.,114, 7013-7017(2001).

55. D. H. Zhang, M. Yang, S.-Y. Lee, Branching ratio in the HD+OH reaction: A full-dimensional quantum dynamics study on a new ab initio potential energy surface, J. Chem. Phys.,114, 8733-8736 (2001)(JCP Communication).

56. M. Yang, D. H. Zhang, M. A. Collins, S.-Y. Lee, Ab initio potential energy surfaces for the reactions H2+OHH2O+H, J. Chem. Phys.,115, 174-178(2001).

57. D. H. Zhang, M. Yang, S.-Y. Lee, Quantum Dynamics of the D2+OH reaction, J. Chem. Phys.,116, 2388-2394(2002).

58. D. H. Zhang, M. Yang, M. A. Collins, S.-Y. Lee, Probing the transition state via photoelectron and photodetachment spectroscopy of H3O, Proc. Nat. Acad. Sci. USA,99, 11579-11582(2002).

59. D. H. Zhang, M. Yang, S.-Y. Lee, Breakdown of the spectator model for the OH bonds in studying the H+H2O reaction, Phys. Rev. Lett.,89, 103201-103204(2002).

60. M. Yang, D. H. Zhang, S.-Y. Lee, A seven-dimensional quantum study of the H+CH4reaction, J. Chem. Phys.,117, 9539-9542(2002) (JCP Communication).

61. D. H. Zhang, M. Yang, S.-Y. Lee, Accuracy of the centrifugal sudden approx­imation in the H+H2O reaction and accurate integral cross sections for the H+H2OH2+OH abstraction reaction, J. Chem. Phys.,117, 10067-10072(2002).

62. M. Brouard, I. Burak, D. Minayev, P. O’Keeffe, C. Vallance, F. J. Aoiz, L. Banares, J. F. Castillo, D. H. Zhang, M. A. Collins, The dynamics of the H+D2OOD+HDreaction at 2.5 eV, J. Chem. Phys.,118, 1162-1174(2002).

63. D. H. Zhang, D. Xie, M. Yang, S.-Y. Lee, State-to-state integral cross section for the H+H2OH2+OH abstraction reaction, Phys. Rev. Lett.,89, 283203-283206(2002).

64. M. Brouard, I. Burak, D. Minayev, P. O’Keeffe, C. Vallance, F. J. Aoiz, L. Banares, J. F. Castillo, D. H. Zhang, D. Xie, M. Yang, S.-Y. Lee, M. A. Collins, Cross-section for the H+H2O abstraction reaction: experiment and theory, Phys. Rev. Lett.,90, 093201-093204(2003).

65. L. Yao, K.-L. Han, H.-S. Han, D. H. Zhang, Close-coupling time-dependent quantum dynamics study of the H+HCl reaction, J. Phys. Chem. A.,107, 2781-2786(2003).

66. K.-L.Yeh, D. Xie, D. H. Zhang, S.-Y. Lee, R. Schinke, Time-dependent wave packet study of the O+O2(v=0, j=0) exchange reaction, J. Phys. Chem. A.,107,7215-7219(2003).

67. L. Yao, K. L. Han, H. S. Song, D. H. Zhang, Theoretical study of the X+YCl (X, Y=H, D) reactions, journal of the Chinese chemical society,50, 565-574 (2003).

68. L. Yao, K. L. Han, H. S. Song, D. H. Zhang, Close-coupling time-dependent quantum dynamics study of the H+HCl reaction, J. Phys. Chem. A,107,2781-2786(2003).

69. D. H. Zhang, M. Yang, S.-Y. Lee, M. A. Collins, First-principles quantum dynamics study of four-atom reactions, in Modern trends in chemical reaction dynamics, edited by X. Yang and K. Liu (World Scientific, Singapore, (2004)).

70. D. H. Zhang, M. Yang, M. A. Collins, S.-Y. Lee, Reaction dynamics of polyatomic systems: from A+BCDAB+CD to X+YCZ3XY+CZ3, in Theory of chemical reaction dynamics, edited by A. Lagana and G. Lendvay (NATO Science Series II. Mathematics, Physics and Chemistry, Vol. 145, (2004).

71. S.-Y. Lee, D. H. Zhang, D. W. McCamant, P. Kukura, R. A. Mathies, Theory of femtosecond stimulated Raman spectroscopy, J. Chem. Phys.,121, 3632-3642(2004).

72. W. Lai, D. Xie, J. Yang,D. H. Zhang, A first-principles potential energy surface and vibrational states for hydrogen on Cu(100), J. Chem. Phys.,121, 7434-7439(2004).

73. D. H. Zhang, Eli Pollak, Coherent classical path description of deep tunneling, Phys. Rev. Lett.,93, 140401-1~140404-4(2004).

74. Y. Lu, D. H. Zhang, S.-Y. Lee, A time-dependent wave packet study of the H4four-center reaction, Chem. Phys.,308, 217-224(2005).

75. S. Yoon, D. McCamant, P. Kukura, R. A. Mathies, D. H. Zhang, S.-Y. Lee, dependence of line shapes in femtosecond broadband stimulated Raman spectroscopy on pump-probe time delay, J. Chem. Phys.,122, 024505-1~024505-9(2005).

76. D. H. Zhang, W. Bao, M. Yang, S.-Y. Lee, Continuous configuration time-dependent self-consistent field method for polyatomic quantum dynamical problems, J. Chem. Phys.,122, 091101-1~091101-4(2005).

77. C. Xu, D. Xie, D. H. Zhang, S. Y. Lin, H. Guo, A new ab initio potential energy surface of HO2(X2A’’) and quantum studies of HO2vibrational spectrum and rate constants for the H+O2→O+OHreactions, J. Chem. Phys.,122, 244305-1~244305-8(2005).

78. C. R. Evenhuis, X. Lin, D. H. Zhang, D. Yarkony, M. A. Collins, Interpolation of diabatic potential energy surfaces: Quantum dynamics on ab initio surfaces, J. Chem. Phys.,123, 134110-1~134110-12(2005).

79. W. Lai, D. Xie,D. H. Zhang, First-principles study of adsorption of methyl, coadsorption of methyl and hydrogen, and methane dissociation on Ni(100), Surf. Sci.,594, 83-92 (2005).

80. D. S. Wang, X. Yang,K. L. Han, D. H. Zhang, The failure of CS approximation in quantum reaction scattering with double deep well: Time-dependent calculation for O+NH reaction, Journal of theoretical & computational chemistry,4, 857-865 (2005).

81. Y. Lu, S.-Y. Lee,D. H. Zhang, A full dimensional time-dependent wave packet study for the H4 four-center, collision induced dissociation, and single exchange reactions: Reaction probabilities J=0, J. Chem. Phys.,124, 011101-1~011101-4(2006) (JCP communication).

82. K. Yuan, Y. Cheng, X. Liu, S. Harich, X. Yang, D. H. Zhang, Experimental and Quantum Dynamical Study on an Asymmetric Insertion Reaction: State-to-State Dynamics of O(1D)+HD(1Sg+, v=0, j=0)OH(2P, v’’, N’’)+D, Phys. Rev. Lett.,96, 103202-1~103202-4(2006).

83. M. Qiu, Z. Ren, L. Che, D. Dai, S. A. Harich, X. Wang, X. Yang, C. Xu, D. Xie, M. Gustafsson, R. T. Skodje, Z. Sun,D. H. Zhang, Observation of Feshbach resonance in the F+H2HF+H reaction, Science,311, 1440-1443(2006).

84. C. Xu, D. Xie,D. H. Zhang, A global ab initio potential energy surface for F+H2HF+H, Chin. J. Chem. Phys.,19, 96-98 (2006).

85. D. H. Zhang, State-to-state quantum reactive scattering for four-atom chemical reactions: Differential cross section for the H+H2OH2+OH abstraction reaction, J. Chem. Phys.,125,133102-1~133102-4(2006).

86. Y. Zhou, D. Xie,D. H. Zhang, A three-dimensional ab initio potential energy surface and predicted infrared spectra for the He-N2, J. Chem. Phys.,124, 144317-1~144317-7(2006).

87. L. L. Zhang, S.-Y. Lee,D. H. Zhang, A test of continuous configuration time-dependent self-consistent field (CC-TDSCF) method on the H+CH4reaction, J. Phys. Chem. A.,110, 5513-5519(2006).

88. Z. Ke, W. Lai, D. Xie,D. H. Zhang, First-Principles Potential Energy Surface and Vibrational State of H/Rh(111) at 0.25 and 1 Monolayer Coverages, J. Appl. Phys.,99, 113704-1~113704-2(2006).

89. Z. Ren, Li Che, M. Qiu, X. Wang, D. Dai, S. A. Harich, X. Wang, X. Yang, C. Xu, D. Xie, D. H. Zhang, Probing Feshbach resonances in F+H2(j=1)HF+H: Dynamical effect of single quantum H2-rotation, J. Chem. Phys.,125, 151102-1~151102-4(2006) (JCP Communication).

90. X. Yang, D. Xie, D. H. Zhang, Feshbach resonances in the F+H2 chemical reaction, 物理(physics), 35 (2006) 543-545.

91. L. Wang, M. Yang, A.R. W. McKeller,D. H. Zhang, Spectroscopy and potential energy surface of the H2-CO2van der Waals complex: experimental and theoretical studies, Phys. Chem. Chem. Phys.,9,131-137(2007).

92. M. Yang, S.-Y. Lee,D. H. Zhang, A seven-dimensional quantum dynamics study of the O(3P)+CH4reaction, J. Chem. Phys.,126, 064303-1~064303-7(2007).

93. L. Che, Z. Ren, X. Wang, W. Dong, D. Dai, X. Wang, D. H. Zhang, X. Yang, L. Sheng, G. Li, H.-J. Werner, F. Lique, M. H. Alexander, Breakdown of the Born-Oppenheimer Approximation in the F+o-D2DF+D reaction, Science,317, 1061-1064(2007).

94. Z. Sun, Z. Jin, J. Lu, D. H. Zhang, S.-Y. Lee, Wave packet theory of dynamic stimulated Raman spectra in femtosecond pump-probe spectroscopy, J. Chem. Phys.,126, 174104-1~174104-10(2007).

95. B. Fu,D. H. Zhang, A time-dependent quantum dynamical study of the H+HBr reaction, J. Phys. Chem. A,111, 9516-9521(2007).

96. Z. Sun, S.-Y. Lee,D. H. Zhang, Time-dependent quantum wave packet study of the F+HCl and F+DCl reaction, Chin. J. Chem. Phys.,20, 365-371(2007).

97. L. Zhang, Y. Lu, S.-Y. Lee,D. H. Zhang, A transition State Wave Packet Study of the H+CH4Reaction, J. Chem. Phys.,127, 234313-1~234313-7(2007).

98. X. Yang, D. Xie, D. H. Zhang, Dynamical resonance in F+H2 chemical reaction and rotational excitation effect, Chinese Science Bulletion, 52, 1009-1012 (2007).

99. D. H. Zhang, X. Yang, Chapter 3, Molecular spectroscopy and molecular Dynamics, in Frontiers in molecular Sciences (分子科学前沿), edited by Chunli Bai, Science Press,88-155(2007).

100. S. Y. Lin, Z. Sun, H. Guo, D. H. Zhang, P. Honvault, D. Xie, S.-Y. Lee, Fully Coriolis-coupled qunatum studies of the H+O2(vi=0-2,ji=0,1)OH+O reaction on an accurate potential energy surface: Integral cross sections and rate constants, J. Phys. Chem. A,112, 602-611(2008).

101. E. Pollak, J. Shao,D. H. Zhang, Effects of Initial Correlation of the Dynamics of Dissipative Systems, Phys. Rev. E,77, 0211071-0211079(2008).

102. Z. Sun, J. Lu, D. H. Zhang, S.-Y. Lee, Quantum theory of femtosecond time-resolved stimulated Raman scattering, J. Chem. Phys.,128, 144114-1~144114-13(2008).

103. X. Wang, W. Dong, M. Qiu, Z. Ren, L. Che, D. Dai, X. Wang, X. Yang, Z. Sun, B. Fu, S.-Y. Lee, X. Xu,D. H. Zhang, HF(v’=3) forward scattering in the F+H2reaction: Shape resonance and slow-down mechanism, Proc. Nat. Acad. Sci. USA, 105, 6227-6231(2008).

104. Z. Ren, L. Che, M. Qiu, X. Wang, W. Dong, D. Dai, X. Wang, X. Yang, Z. Sun, B. Fu, S.-Y. Lee, X. Xu,D. H. Zhang, Probing the resonance potential in the F atom reaction with hydrogen deuteride with spectroscopic accuracy, Proc. Nat. Acad. Sci. USA, 105, 12662-12666(2008).

105. X. Yang,D. H. Zhang, Dynamical Resonances in the Fluorine Atom Reaction with the Hydrogen Molecule, Accounts of Chemical Research, 41, 981-989(2008).

106. B. Fu, X. Xu,D. H. Zhang, A Hierarchical Construction Scheme for Accurate Potential Energy Surface Generation: An Application to the F+H2reaction, J. Chem. Phys.,129, 011103-1~011103-4(2008).

107. B. Fu, Y. Zhou,D. H. Zhang, A State-to-state Quantum Dynamical Study of the H+HBr Reaction, J. of Theoretical and Computational Chemistry, 7, 777-791(2008).

108. X. Wang, W. Dong, C. Xiao, L. Che, Z. Ren, D. Dai, X. Wang, P. Casavecchia, X. Yang, B. Jiang, D. Xie,Z. Sun, S.-Y. Lee, D. H. Zhang, H.-J. Werner, M. H. Alexander, The Extent of Non-Born-Oppenheimer Coupling in the Reaction of Cl(2P ) with para-H2, Science, 322,573-576(2008).

109. Z. Sun, D. H. Zhang, C. Xu, S. Zhou, D. Xie, G. Lendvay, S.-Y. Lee, S. Y. Lin,H. Guo, State-to-state Dynamics of the H+O2Reaction, Evidence of Nonstatistical Behavior, J. Am. Chem. Soc., 130, 14962-14963(2008).

110. Z. Sun, Xue Q. Qiu, J. Lu, D. H. Zhang, S.-Y. Lee, Three-state model for femtosecond broadband stimulated Raman scattering. J. Raman Spectrosc.,39, 1568-1577(2008).

111. Z. Sun, X. Lin, S.-Y. Lee,D. H. Zhang, A Reactant-Coordinate-Based Time-Dependent Wave Packet Method for Triatomic State-to-State Reaction Dynamics: Application to the H+O2 Reaction, J. Phys. Chem. A,113, 4145-4154(2009).

112. Z. Sun, B. Fu, D. H. Zhang, S.-Y. Lee, Theoretical Investigation of the Direct Observation of Anharmonic Coupling in CDCl3in the Time Domain with Femtosecond Stimulated Raman Scattering, J. Chem. Phys. 130, 044312-1~044312-8(2009).

113. Z. Sun, S.-Y. Lee, H. Guo, D. H. Zhang, Comparison of Second-order Split Operator and Chebyshev Propagator in Wave Packet Based State-to-State Reactive Scattering Calculations,J. Chem. Phys.,130, 174102-1~174102-10(2009).

114. D. H. Zhang, J. Shao, E. Pollak, Frozen Gaussian Series Representation of the Imaginary Time Propagator Theory and Numerical Tests, J. Chem. Phys.,131, 044116-1~044116-9(2009).

115. Z. Li, D. Xie, Z. Sun, D. H. Zhang, S.Y. Lin, H. Guo, NH(X3Σ)+H/D(2S)H(2S)+NH/HD exchange reactions: state-to-state quantum scattering and applicability of statistical model, J. Chem. Phys.,131, 124313-1~124313-7(2009).

116. J. Liu,B. Fu, D. H. Zhang, Quantum wave packet study of the C(1D)+H2 reaction, chemical physics letters,480, 46-48 (2009).

117. Z. Sun, L. Liu, S. Y. Lin, R. Schinke, H. Guo, D. H. Zhang, State-to-state quantum dynamics of O+O2isotope exchange reactions reveals nonstatistical behavior at atmospheric conditions, Proc. Nat. Acad. Sci. USA, 107, 555-558(2010).

118. Z. Sun, D. H. Zhang, M. Alexander, Time-dependent wavepacket investigation of state-to-state reactive scattering of Cl with para-H2 including the open-shell character of the Cl atom, J. Chem. Phys.,132, 034308-1~034308-14(2010).

119. Z. Sun, H. Guo, D. H. Zhang, Extraction of state-to-state reactive scattering attributes from wave packet in reactact Jacobi coordinates, J. Chem. Phys.,132, 084112-1~084112-11(2010).

120. W. Dong, C. Xiao, T. Wang, D. Dai, X. Yang, D. H. Zhang, Transition-state spectroscopy of partial wave resonances in the F+HD reaction, Science, 327, 1501-1502(2010).

121. W. Zhang, Y. Zhou, et al., D. H. Zhang, Xueming Yang, Depression of reactivity by the collision energy in the single barrier H+CD4HD+CD3reaction, Proc. Nat. Acad. Sci. USA, 107, 12782-12785(2010).

122. J. Ma, S. Y. Lin, H. Guo, Z. Sun, D. H. Zhang, and D. Xie, State-to-state quantum dynamics of the O(3P)+OHH+O2reaction, J. Chem. Phys.,133, 054302-1~054302-9(2010).

123. C. Xiao, X. Xu, S. Liu, T. Wang, W. Dong, T. Yang, Z. Sun, D. Dai, X. Xu, D. H. Zhang, X. Yang, Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD+OH→H2O+D, Science,333, 440-442(2011).

124. Y. Zhou, B. Fu, C. Wang, M. A. Collins, D. H. Zhang, Ab initio potential energy surface and quantum dynamics for the H+CH4→H2+CH3 reaction, J. Chem. Phys.,134, 064323-1~064323-8(2011).

125. Z. Li, C. Xie, B. Jiang, D. Xie, L. Liu, Z. Sun, D. H. Zhang, H. Guo, Quantum and quasiclassical state-to-state dynamics of the NH+H reaction: Competition between abstraction and exchange channels, J. Chem. Phys.,134, 134303-1~134303-8(2011).

126. Y. Zhou, C. Wang, D. H. Zhang, Effects of reagent vibrational excitation on the dynamics of the H+CHD3→H2+CD3 reaction: A seven-dimensional time-dependent wave packet study, J. Chem. Phys.,135, 024313-1~024313-9(2011).

127. S. Liu, X. Xu, D. H. Zhang, State-to-state quantum dynamics study of the OH+CO→H+CO2 reaction in full dimensions (J=0), J. Chem. Phys.,135, 141108-1~141108-4(2011)(JCP Communication).

128. L. Bonnet, J. E. Garcia; J. Corchado, S. Liu, D. H. Zhang, Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH+D2: Checking the validity of the QCT method, Chem. Phys. Lett.,516, 137-140(2011).

129. M. A. Collins, O. Godsi, S. Liu, D. H. Zhang, An ab initio quasi-diabatic potential energy matrix for OH(2Σ)+H2, J. Chem. Phys.,135, 234307-1~234307-14(2011).

130. C. Xiahou,J. N. L. Connor,D. H. Zhang, Rainbows and glories in the angular scattering of the state-to-state F+H2 reaction at Etrans=0.04088 eV, Phys. Chem. Chem. Phys.,13, 12981-12997(2011).

131. S. Liu, X. Xu, D. H. Zhang, A Full-Dimensional Time-Dependent Wave Packet Study of the OH+CO→H+CO2 Reaction, Theoretical Chemistry Accounts, 131, 1068-1~1068-7(2012).

132. B. Fu, Y. Zhou, D. H. Zhang, Shape resonance in the H+D2OD+HOD reaction: a full-dimensional quantum dynamics study, Chemical Science.,3,270-274(2012).

133. B. Fu, D. H. Zhang, Full-Dimensional Quantum Dynamics Study of the H+H2O and H+HOD Exchange Reactions, J. Phys. Chem. A,116,820-825 (2012).

134. C. Wang, S. Liu, and D. H. Zhang, Effects of reagent vibrational excitation on the state-to-state quantum dynamics of the OH+COH+CO2 reaction in six dimensions (J=0), Chem. Phys. Lett.,537, 16-20 (2012).

135. B. Fu, D. H. Zhang, Full-dimensional quantum dynamics study of exchange processes for the D+H2O and D+HOD reactions, J. Chem. Phys.,136, 194301-1~194301-7(2012).

136. C. Wang, D. H. Zhang, Rex T. Skodje, A six-dimensional wave packet study of the vibrational overtone induced decomposition of hydrogen peroxide, J. Chem. Phys.,136, 164314-1~164314-5(2012).

137. S. Liu, X. Xu, D. H. Zhang, Time-dependent wave packet theory for state-to-state differential cross sections of four-atom reactions in full dimensions: Application to the HD+OHH2O+D reaction, J. Chem. Phys.,136, 144302-1~144302-10(2012).

138. C. Wang, D. H. Zhang, Accuracy of Low-level Surface in Hierarchical Construction of Potential Energy Surface, Chin. J. Chem. Phys.,25,186-190(2012).

139. Z. Sun, W. Yang, D. H. Zhang, Higher-order split operator schemes for solving the Schrodinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations, Phys. Chem. Chem. Phys.,14, 1827-1845(2012).

140. S. Yu, K. Yuan, H. Song, X. Xu, D. Dai, D. H. Zhang, X. Yang, State-to-state differential cross-sections for the reactive scattering of H*(n) with o-D2, Chem. Sci.,3, 2839-2842(2012).

141. X. Yang, T. K. Minton, D. H. Zhang Rethinking Chemical Reactions at Hyperthermal Energies, Science,336, 1650-1651(2012).

142. Z. Zhang, Y. Zhou, D. H. Zhang, Gabor Czako, Joel M. Bowman Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl+CHD3 Reaction,Journal of Physical Chemistry Letters,3, 3416-3419(2012).

143. T. J. Frankcombe, M. A. Collins, D. H. Zhang Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity,J. Chem. Phys.,137, 144701-1~144701-10(2012).

144. J. Jankunas, N. C.-M. Bartlett, R. N. Zare, L. Liu, X. Xu, D. H.Zhang,D+C(CH3)4HD(v, j)+C(CH3)3CH2: possible concerted flow of vibration energy into translation, Molecular Physics, 110, 1713-1720 (2012).

145. S. P. Liu, P. Jin, C. Hao, D. H. Zhang, X. Yang, S. L. Chen, Reaction mechanism for CO oxidation on Cu(311): A density functional theory Study, Applied Surface Science,258, 3980-3985(2012).

146. S. Liu, C. Xiao, T. Wang, J. Chen, T. Yang, X. Xu, D. H. Zhang, X. Yang, The dynamics of the D2+OHHOD+D reaction: A combined theoretical and experimental study. Faraday Discussions, 157, 1-11(2012).

147. Z. Sun, D. H. Zhang, State-to-State Reactive Scattering by Quantum Wavepacket Method, progress in chemistry, 24, 1153-1165 (2012).

148. B. Fu, D. H. Zhang, J. M. Bowman , Quasiclassical trajectory studies of 18O(3P) + NO2 isotope exchangeand reaction to O2+NO on D0 and D1 potentials. J. Chem. Phys., 139, 024303-1~024303-7(2013).

149. J. Chen, X. Xu, X. Xu, D. H. Zhang, An accurate global potential energy surface for theOH+COH+CO2 reaction using neural networks. J. Chem. Phys., 138, 221104-1~221104-4(2013)(JCP Communication).

150. B. Fu, D. H. Zhang, Mode specificity in the H+H2OH2+OH reaction: A full-dimensionalquantum dynamics study.J. Chem. Phys., 138, 184308-1~184308-7(2013).

151. J. Chen, X. Xu , X. Xu, D. H. Zhang, A global potential energy surface for the H2+OHH2O+H reactionusing neural networks. J. Chem. Phys., 138, 154301-1~154301-8(2013).

152. S. Liu, J. Chen, Z. Zhang, and D. H. Zhang, Communication: A six-dimensional state-to-state quantumdynamics study of the H+CH4H2+CH3 reaction (J =0)., 138, 011101-1~011101-4(2013)(JCP Communication).

153. T. Wang, J. Chen, T. Yang, C. Xiao, Z. Sun, L. Huang, D. Dai, X. Yang, D. H. Zhang, Dynamical Resonances Accessible Only by Reagent Vibrational Excitation in the F+HD→HF+D Reaction, Science, 342, 1499-1452(2013).

154. T. Liu, B. Fu, and D. H. Zhang, Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks. Science China Chemistry, 57, 147-155(2014).

155. T. Liu, B. Fu, and Dong H. Zhang, Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface, J. Chem. Phys., 140, 144701-1~144701-7(2014).

156. S. Liu, J. Chen, B. FuD. H. Zhang, Statetostate quantum versus classical dynamics study of the OH+COH+CO2 reaction in full dimensions (J = 0): checking the validity of the quasiclassical trajectory method, Theoretical Chemisty Accounts, 133, 1558-1~1558-9(2014).

157. Z. Zhang, J. Chen, S. Liu, and D. H. Zhang, Accuracy of the centrifugal sudden approximation in the H+CHD3H2+CD3 reaction,J. Chem. Phys., 140, 224304-1~224304-7(2014).

158. Z. Zhang and D. H. Zhang, Effects of reagent rotational excitation on the H+CHD3→H2+CD3 reaction: A seven dimensional time-dependent wave packet study, J. Chem. Phys., 141, 114309-1~114309-8(2014).

159. T. Liu, B. Fu, and D. H. Zhang, Validity of the site-averaging approximation for modeling the dissociative chemisorption of H2 on Cu(111) surface: A quantum dynamics study on two potential energy surfaces, J. Chem. Phys., 141, 194302-1~194302-8(2014).

160. X. Xu, J. Chen, D. H. Zhang, Global Potential Energy Surface for the H+CH4<-> H2+CH3 Reaction using Neural Networks, Chinese Journal of Chemical Physics, 27, 373-379 (2014).

161. Y. Zhou and D. H. Zhang, Eight-dimensional quantum reaction rate calculations for the H+CH4 and H2+CH3 reactions on recent potential energy surfaces, J. Chem. Phys., 141, 194307-1~194307-8(2014).

162. K. Werner, D. H. Zhang, Communication: Separable potential energy surfaces from multiplicative artificial neural networks, J. Chem. Phys., 141, 021101-1~021101-4(2014).

163. J. Yang, K. Shao, D. Zhang, Q. Shuai, B. Fu, D. H. Zhang, and X. Yang, Trapped Abstraction in the O(1D)+CHD3→OH+CD3 Reaction, Journal of Physical Chemistry Letters, 5, 3106-3111(2014).

164. T. Wang, T. Yang, C. Xiao, Z. Sun, L. Huang, D. Dai, X. Yang, and D. H. Zhang, Isotope-Dependent Rotational States Distributions Enhanced by Dynamic Resonance States: A Comparison Study of the F+HD→HF(VHF=2)+D and F+H2→HF(VHF=2) + H Reaction, Journal of Physical Chemistry Letters, 5, 3049-3055(2014).

165. W. Li, D. H. Zhang, Z.Sun, Efficient Fourth-Order Split Operator for Solving the Triatomic Reactive Schrodinger Equation in the Time-Dependent Wavepacket Approach, Journal of Physical Chemistry A, 118, 9801-9810(2014).

166. J. Yang, D. Zhang, B. Jiang, D. Dai, G. Wu, D. H. Zhang, X. Yang, How Is C-H Vibrational Energy Redistributed in F+CHD3(v(1)=1)HF+CD3, Journal of Physical Chemistry Letters, 5, 1790-1794(2014).

167. B. Zhao, D. H. Zhang, S.-Y. Lee, Z. Sun, Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method, J. Chem. Phys., 140, 164108-1~164108-8(2014).

168. H. Pan, J. Yang, et al., D. H. Zhang, X. Yang, Velocity Map Imaging Study of the Reaction Dynamics of the H+CH4H2+CH3 Reaction: The Isotope Effects, Journal of Physical Chemistry A, 118, 2426-2430(2014).

169. T. Yang, J. Chen, L. Huang, T. Wang, C. Xiao,Z. Sun, D. Dai, X. Yang,D. H. Zhang, Extremely short-lived reaction resonances in Cl+HD(v=1)→DCl+H due to chemical bond softening, Science, 347,  60-63(2015).

170. J. Chen, Z. Sun, D. H. Zhang, An accurate potential energy surface for the F+H2→HF+H reaction by the coupled-cluster method, J. Chem. Phys., 142,024303-1~024303-11 (2015).

171. F. Bina, D. H. Zhang, A full-dimensional quantum dynamics study of the mode specificity in the H+HOD abstraction reaction.,J. Chem. Phys., 142, 064314-1~064314-9(2015).

172. X. Shen, J. Chen, Z. Zhang, K. Shao, D. H. Zhang,Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network method, Journal of Chemical Physics, 143, 144701-1~10 (2015).

173. X. Shen, Z. Zhang, D. H. Zhang, CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motion, Physical Chemistry Chemical Physics, 17, 25499-25504 (2015).

174. N. Q. Su, J. Chen, Z. Sun, D. H. Zhang, and X. Xu,H+H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals, The Journal of Chemical Physics, 142,084107-1~9(2015).

175. J. Li, J. Chen,Z. Zhao, D. Xie, D. H. Zhang, and H. Guo, A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H+CH4 system, The Journal of Chemical Physics,142, 204302-1~6(2015).

176. Q. Meng, J. Chen, and D. H. Zhang, Communication: Rate coefficients of the H+CH4→H2+CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface, Journal of Chemical Physics, 143, 101102-1~5 (2015).

177. K. Shao, B. Fu, D. H. Zhang, A global full-dimensional potential energy surface and quasiclassical trajectory study of the O(1D) + CH4 multichannel reaction, Physical Chemistry Chemical Physics, 17 (2015) 24098-24107.

178. K. Shao, B. Fu, D. H. Zhang, Quasiclassical Trajectory Study of the Reaction of CD4 with O(1D), Chinese Journal of Chemistry Physics, 28, 403-408 (2015).

179. Z. Sun and D. H. Zhang, Development of the Potential Energy Surface and Current Stage of the Quantum Dynamics Studies of the F+H2/HD Reaction, International Journal of Quantum Chemistry, 115 689-699 (2015).

180. T. Yang, L. Huang, T. Wang, C. Xiao, Y. Xie, Z. Sun, D. Dai, M. Chen, D. H. Zhang, and X. Yang, Effect of Reagent Vibrational Excitation on the Dynamics of F+H2(v=1, j=0)→HF(v′, j′)+H Reaction, J. Phys. Chem. A, 119, 12284-12290 (2015).

181. T. Yang, L. Huang, Y. Xie, T. Wang, C. Xiao, Z. Sun, D. Dai, M. Chen, D. H. Zhang, X. Yang, Effect of Reagent Rotational Excitation on Dynamics of F+H2→HF+H, Chinese Journal of Chemistry Physics, 28, 471-475 (2015).

182. Z. Zhang, J. Chen, M. Yang, and D.H. Zhang,Time-Dependent Wave Packet Study of the H2+CH3H+CH4 Reaction, J. Phys. Chem. A, 119,12480-12484 (2015).

183. J. Yang, D. Zhang, Z. Chen, F. Blauert, B. Jiang, D. Dai, G. Wu, D. H. Zhang, and X. Yang,Effect of CH stretching excitation on the reaction dynamics of F+CHD3→DF+CHD2, The Journal of Chemical Physics,143, 044316-1~6(2015).

184. S. Liu and D. H. Zhang, A local mode picture for H atom reaction with vibrationally excited H2O: a full dimensional state-to-state quantum dynamics investigation, Chem. Sci., 7, 261-265 (2016).

185. T. Liu, Z. Zhang, B. Fu, X. Yang, and D. H. Zhang, A seven-dimensional quantum dynamics study ofthe dissociative chemisorption of H2O on Cu(111):effects of azimuthal angles and azimuthal angleaveraging, Chem. Sci., 7, 1840-1845 (2016).

186. D. H. Zhang, H. Guo, Recent Advances in Quantum Dynamics of Bimolecular Reactions, Annu. Rev. Phys. Chem.,67, 135-158 (2016).

Patents
   

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Students

已指导学生

傅碧娜  博士研究生  070304-物理化学  

周勇  博士研究生  070304-物理化学  

王春锐  博士研究生  070304-物理化学  

徐昕  博士研究生  070304-物理化学  

刘舒  博士研究生  070304-物理化学  

张兆军  博士研究生  070304-物理化学  

刘天辉  博士研究生  070304-物理化学  

现指导学生

陈俊  博士研究生  070304-物理化学  

邵科杰  博士研究生  070304-物理化学  

孙鹏  博士研究生  070304-物理化学  

苗菁  博士研究生  070304-物理化学  

赵志强  博士研究生  070304-物理化学  

杨硕  硕士研究生  070203-原子与分子物理  

官亚夫  博士研究生  070304-物理化学