1.Z. Li, Y. Fu, Z. Luo, S. Yang, Y. Wu, H. Wu, G. Wu, W. Zhang, B. Fu, K. Yuan, D. H. Zhang X. Yang, Roaming in highly excited states: The central atom elimination of triatomic molecule decomposition, Science, 2024, 383, 746-750.

2.T. Liu, T. Peng, B. Fu, D. H. Zhang, Six-dimensional quantum dynamics study for the dissociative chemisorption of H2 on pure and alloyed AgAu surfaces, J. Chem. Phys. 2024, 160, 014703.

3.Y. Bai, J. Qi, Y. Fu, Y. Han, B. Fu, and D. H. Zhang, Supercollisions of NaCl + NaCl on an Accurate Full-Dimensional Potential Energy Surface, Tianze Peng, J. Phys. Chem. A 2024, 128, 2330−2338.

4.X. Xu, S. Liu, J. Chen, and D. H. Zhang, High vibrational excitation of the reagent transforms the late-barrier H+HOD reaction into an early-barrier reaction, J. Chem. Phys. 2024, 160, 041101.

5.S. Liu, Z. Zhang, J. Chen, and D. H. Zhang, Isotope Effect and Heavy−Light−Heavy Reactivity Oscillation in the Cl+CHD3/CHT3 Reaction, J. Phys. Chem. A 2024, 128, 1032−1040.

6.S. Li, J. Huang, Z. Lu, Y. Shu, W. Chen, D. Yuan, T. Wang, B. Fu, Z. Zhang, X. Wang, D. H. Zhang, X. Yang, Observation of geometric phase effect through backward angular oscillations in the H+HD→H₂+D reaction, Nature Communications 2024, 15, 1698.

7. Y. Wang, J. Huang, W. Wang, T. Du, Y. Xie, Y. Ma, C. Xiao, Z. Zhang, D. H. Zhang, X. Yang, Stereodynamical control of the H+HD→H₂+D reaction through HD reagent alignment, Science 2023, 379, 191–195.

8. S. Liu, J. Chen, X. Zhang and D. H. Zhang, Feshbach resonances in the F+CHD3→HF+CD3 reaction, Chem. Sci., 2023, 14, 7973-7979.

9. Y. Zhu, S. Yang, J. Zeng, W. Fang, L. Jiang, D. H. Zhang, and X. Li, Accurate calculation of tunneling splittings in water clusters using path-integral based methods, J. Chem. Phys. 2023, 158, 220901.

10. L. Fu, S. Yang, and D. H. Zhang, Neural network potential energy surfaces and dipole moment surfaces for SO2(H2O) and SO2(H2O)2 complexes, Phys. Chem. Chem. Phys., 2023, 25, 22804–22812.

11. Y. Chang, Y. Fu, Z. Chen, Z. Luo, Y. Zhao, Z. Li, W. Zhang, G. Wu, B. Fu, D. H. Zhang, M. N. R. Ashfold, X. Yang, and K. Yuan, Vacuum ultraviolet photodissociation of sulfur dioxide and its implications for oxygen production in the early Earth's atmosphere, Chem. Sci., 2023, 14, 8255–8261.

12. H. Wu, Y. Fu, W. Dong, B. Fu, and D. H. Zhang, Full-dimensional neural network potential energy surface and dynamics of the CH₂OO+H₂O reaction, RSC Adv., 2023, 13, 13397–13404.

13. T. Liu, B. Fu, and D. H. Zhang, Mode specificity of water dissociating on Ni(100): An approximate full-dimensional quantum dynamics study, J. Chem. Phys. 2023, 158, 214305.

14. H. Wang, Y. Fu, B. Fu, W. Fang, and D. H. Zhang, A highly accurate full-dimensional ab initio potential surface for the rearrangement o methylhydroxycarbene (H3C-C-OH), Phys. Chem. Chem. Phys., 2023, 25, 8117-8127.

15. T. Liu, T. Peng, B. Fu, and D. H. Zhang, Charge-Transfer-Controlled Quantum Dynamics of HCl Dissociation on the Ag/Au(111) Bimetallic Alloy Surface, J. Phys. Chem. Lett. 2023, 14, 9713-9719.

16. H. Shi, T. Liu, H. Wu, B. Fu, and D. H. Zhang, Dynamics of Dissociative Chemisorption of NH3 on Fe(111) on a Twelve-Dimensional Potential Energy Surface, J. Phys. Chem. C 2023, 127, 6328-6336.

17. Z. Luan, Y. Fu, Y. Tan, Y. Wang, A. Liu, T. Wang, X. Zhou, B. Fu, D. H. Zhang, D. Yuan, X. Wang, X. Yang, Photodissociation Dynamics of H2S+ near 325 nm, Chin. J. Chem. Phys., 2023, 36, 289-297.

18. H. Wu, Y. Fu, B. Fu, and D. H. Zhang, Roaming Dynamics in Hydroxymethyl Hydroperoxide Decomposition Revealed by the Full-Dimensional Potential Energy Surface of the CH2OO+H2O Reaction, J. Phys. Chem. A, 2023, 127, 9098–9105.

19. J. Zeng, S. Yang, Y. Zhu, W. Fang, L. Jiang, E. Wang, D. H. Zhang, and X. Li, Semiclassical Vibrational Spectroscopy of Real Molecular Systems by Means of Cross-Correlation Filter Diagonalization, J. Phys. Chem. A 2023, 127, 2902-2911.

20. Z. Zhang, H. Wu, Z. Chen, Y. Fu, B. Fu, D. H. Zhang, X. Yang, and K. Yuan, Multiple Dissociation Pathways in HNCO Decomposition Governed by Potential Energy Surface Topography, JACS Au 2023, 3, 2855-2861.

21. Y. Zhou, W. Fang, L. Wang, X. Zeng, D. H. Zhang, and M. Zhou, Quantum Tunneling in Peroxide O-O Bond Breaking Reaction, J. Am. Chem. Soc. 2023, 145, 8817-8821.

22. Y. Guan, C. Xie, H. Guo, and D. R. Yarkony, Toward a Unified Analytical Description of Internal Conversion and Intersystem Crossing in the Photodissociation of Thioformaldehyde. I. Diabatic Singlet States, J. Chem. Theory Comput. 2023, 19, 6414−6424.

23. X. Xu, J. Chen, S. Liu,* and D. H. Zhang, Differential Cross Sections for the H+H2S→H2+SH Reaction: A Full-Dimensional State-to-State Quantum Dynamics Study, J. Phys. Chem. A 2023, 127, 9513−9519

24. B. Fu, and D. H. Zhang, Accurate fundamental invariant-neural network representation of ab initio potential energy surfaces, Natl Sci Rev, 2023, 10, 2095-5138

25.M.-M. Zhao, L.-H. Li, B.-W. Si, B.-B. Wang, B. Fu, Y.-C. Han, Three-Body Recombination of Cold 3He–3He–T− System, Chin. Phys. Lett., 2022, 39, 083401.

26.Y. Bai, Y.-L. Fu, G.-R. Wang, B. Fu, Y.-C. Han, The full-dimensional potential energy surface of He2H using fundamental invariant neural network method. Int. J. Quan. Chem., 2022, 122, e26988.

27.Y. Zhu, S. Yang, J. Zeng, W. Fang, L. Jiang, D. H. Zhang, and Xin-Zheng Li, Torsional Tunneling Splitting in a Water Trimer, J. Am. Chem. Soc., 2022, 144, 21356−21362.

28.Y. Bai, Y. Fu, Y. C. Han, B. Fu, D. H. Zhang, Roaming Dynamics of H+C₂D₂ Reaction on Fundamental-Invariant Neural Network Potential Energy Surface, Chin. J. Chem. Phys., 2022, 35, 295-302.

29.T. Liu, H. Shi, B. Fu, and D. H. Zhang, Quantum dynamics reveal dierent ligand eects by vibrational excitation in the dissociative chemisorption of HCl on the Au/Ag(111) surface, J. Chem. Phys. J. Chem. Phys., 2022, 157, 244702.

30.Y. Guan, D. R. Yarkony, and D. H. Zhang, Permutation invariant polynomial neural network based diabatic ansatz for the (E+A)×(e+a) Jahn-Teller and Pseudo-Jahn-Teller systems, J. Chem. Phys., 2022, 157, 014110.

31.Z. Luan, Y. Fu, Y. Tan, Y. Wang, B. Shan, J. Li, X. Zhou,* W. Chen, L. Liu, B. Fu,* D. H. Zhang, X. Yang, and X. Wang*, Observation of Competitive Nonadiabatic Photodissociation Dynamics of H₂S⁺ Cations, J. Phys. Chem. Lett., 2022, 13, 8157-8162.

32.B. Yang, G. Zhao, J. Liu, T. Chu, D. H. Zhang, X. Yang, Memorial Viewpoint for Keli Han, J. Phys. Chem. A, 2022, 126, 3973-3975.

33.C. Wang, L. Fu, S. Yang, H. Zheng, T. Wang, J. Gao, M. Su, J. Yang, G. Wu, W. Zhang, Z. Zhang,* G. Li,* D. H. Zhang, L. Jiang,* and X. Yang, Infrared Spectroscopy of Stepwise Hydration Motifs of Sulfur Dioxide, J. Phys. Chem. Lett., 2022, 13, 5654-5659.

34.H. Shi, T. Liu, Y. Fu , H. Wu, B. Fu*, D. H. Zhang Fundamental invariant-neural network potential energy surface and dissociative chemisorption dynamics of N₂ on rigid Ni(111),  Computational and Theoretical Chemistry 2022, 1211, 113679.

35.H. Shi, T. Liu, Y. Fu, H. Wu, B. Fu, D. H. Zhang, Effects of Vibrational and Rotational Excitations on Dissociative Chemisorption Dynamics of N₂ on Fe(111), CHINESE JOURNAL OF CHEMICAL PHYSICS VOLUME 35, NUMBER 3

36.H. Shi, T. Liu, Y. Fu, H. Wu, B. Fu,* and D. H. Zhang, Dissociative Chemisorption Dynamics of Ammonia on Ni(111), J. Phys. Chem. C, 2022, 126 15694-15702.

37.X. Lu, L. Li, X. Zhang, B. Fu, X. Xu, and D. H. Zhang, Dynamical Effects of S_N2 Reactivity Suppression by Microsolvation: Dynamics Simulations of the F⁻(H₂O)+CH₃I Reaction on a 21- Dimensional Potential Energy Surface, J. Phys. Chem. Lett. 2022, 13, 5253-5259.

38.X. Xu, J. Chen, X. Lu, W. Fang, S. Liu d D. H. Zhang, Strong non-Arrhenius behavior at low temperatures in the OH+HCl/H₂O+Cl reaction due to resonance induced quantum tunneling, Chem. Sci., 2022, 13, 7955-7961.

39.X. Lu, C. Shang, L. Li, R. Chen, B. Fu, X. Xu, D. H. Zhang, Unexpected steric hindrance failure in the gas phase F⁻+(CH₃)₃CIS_N2 reaction, Nat. Commun., 2022, 13, 4427.

40.Z. Yin, B. J. Braams, Y. Guan, B. Fu, and D. H. Zhang, A fundamental invariant-neural network representation of quasi-diabatic Hamiltonians for the two lowest states of H3, Phys. Chem. Chem. Phys., 2021, 239, 1082-1091.

41.商辰尧, 张东辉, 基本不变量神经网络解析梯度方法的研究, Chemical Journal of Chinese Universities (高等学校化学学报), 2021, 42, 2146-2154.

42.H. Shi, T. Liu, Y. Fu, X. Lu, B. Fu, and D. H. Zhang, Quantum Effects in the Dissociative Chemisorption of N₂ on Fe(111): Full-Dimensional Quantum Dynamics and Quasi-Classical Trajectory Study, J. Phys. Chem. C., 2021, 125, 23105-23114.

43.C. Shang, J. Chen, X. Xu, S. Liu, D. H. Zhang, State-to-State Quantum Dynamical Study of H+Br₂→HBr+Br Reactiony, Chin. J. Chem. Phys., 2021, 34, 949-956.

44.Z. Yin, B. J. Braams, B. Fu, and D. H. Zhang, Neural network representation of three-state quasi-diabatic Hamiltonians based on the transformation properties from the valence bond model: three singlet states of H₃⁺, J. Chem. Theory Comput., 2021, 17, 1678-1690.

45.S. Liu, X. Zhang, J. Chen, and D. H. Zhang, Feshbach Resonances in the Vibrationally Excited F+HOD(v_OH/v_OD=1) Reaction Due to Chemical Bond Softening, J. Phys. Chem. Lett. 2021, 12, 6090-6094.

46.C. Shang, J. Chen, X. Xu, S. Liu, L. Li, L. Duo, and D. H. Zhang, quantum wave packet study of the H+Br₂→H+HBr reaction on a new ab initio potential energy surface, J. Phys. Chem. A 2021, 125, 7289-7296.

47.S. Jiang, M. Su, S. Yang, C. Wang, Q. Huang, G. Li, H. Xie, J. Yang, G. Wu, W. Zhang, Z. Zhang, J. Kuo, Z. Liu, D. H. Zhang, X. Yang, and L. Jiang, Vibrational Signature of Dynamic Coupling of a Strong Hydrogen Bond, J. Phys. Chem. Lett., 2021, 12, 2259-2265.

48.Y. Fu, Y. Bai, Y. Han, Bina Fu, and D. H. Zhang, Double-Roaming Dynamics in the H+C₂H₂→H₂+C₂H Reaction: Acetylene-Facilitated Roaming and Vinylidene-Facilitated Roaming, J. Phys. Chem. Lett., 2021, 12, 4211-4217.

49.Y. Fu, X. Lu, Y. Han, B. Fu, and D. H. Zhang, Supercollisions of fast H-atom with ethylene on an accurate full-dimensional potential energy surface, J. Chem. Phys., 2021, 154, 024302.

50.J. Huang, B. K. Kendrick, and D. H. Zhang, Mechanistic Insights into Ultracold Chemical Reactions under the Control of the Geometric Phase, J. Phys. Chem. Lett., 2021, 12, 2160-2165.

51.W. Chen, R. Wang, D. Yuan, H. Zhao, C. Luo, Y. Tan, S. Li, D. H. Zhang, X. Wang, Z. Sun, X. Yang, Quantum interference between spin-orbit split partial waves in the F+HD→HF+D reaction, Science, 2021, 371, 936–940.

52.Z. Yin, B. J. Braams, Y. Guan, B. Fu, and D. H. Zhang, A fundamental invariant-neural network representation of quasi-diabatic Hamiltonians for the two lowest states of H₃, Phys. Chem. Chem. Phys., 2021, 239, 1082-1091.

53.T. Xie, W. Chen, D. Yuan, S. Yu, B. Fu, K. Yuan, X. Yang, X. Wang, Photodissociation Dynamics of OCS near 150 nm: The S(1SJ=0) and S(3PJ=2,1,0) Product Channels, J. Phys. Chem. A, 2020, 124, 6420–6426.

54.B. Zhang, Y. Yu, Y.Zhang, S. J, Q. Li, H. Hu, G. Li, Z. Zhao, C. Wang, H. Xie, W. Zhang, D. Dai, G. Wu, D. H. Zhang , L. Jiang, J. Li, X. Yang, Infrared spectroscopy of neutral water clusters at finite temperature: Evidence for a noncyclic pentamer, Proc. Nat. Acad. Sci. USA, 2020, 117, 15423-15428.

55.B. Zhang, Y. Yu, Z. Zhang, Y. Zhang, S. Jiang, Q. Li, S. Yang, H. Hu, W. Zhang, D. Dai, G. Wu, J. Li, D. H. Zhang, X. Yang, and L. Jiang, Infrared Spectroscopy of Neutral Water Dimer Based on a Tunable Vacuum Ultraviolet Free Electron Laser, J. Phys. Chem. Lett., 2020, 11, 851-855.

56.B. Zhang, S. Yang, Q. Huang, S. Jiang, R. Chen, X. Yang, D. H. Zhang, Z. Zhang, J. Kuo, and L. Jiang, Deconstructing Vibrational Motions on the Potential Energy Surfaces of Hydrogen-Bonded Complexes, CCS Chem., 2020, 2, 829-835.

57.T. Liu, B. Fu, D. H. Zhang, A comparison study of the six-dimensional quantum dynamics for the dissociative chemisorption of HCl on different facets of Ag, Chem. Phys. Lett., 2020, 761, 138078.

58.X. Lu, B. Fu, and D. H. Zhang, Dynamics and kinetics of the OH+HO2→H2O+O2(1△g) reaction on a global full-dimensional singlet-state potential energy surface, Phys. Chem. Chem. Phys., 2020, 22, 26330.

59.Z. Zhang, F. Gatti, and D. H. Zhang, Full-dimensional quantum mechanical calculations of the reaction probability of the H+CH₄ reaction based on a mixed Jacobi and Radau description, J. Chem. Phys., 2020, 152, 201101.

60.J. Huang, and D. H. Zhang, An efficient way to incorporate the geometric phase in the time-dependent wave packet calculations in a diabatic representation, J. Chem. Phys., 2020, 153, 141102-1-141102-5.

61.Y, Fu, X, Lu, Y, Han, B, Fu, D. H. Zhang and J. M. Bowman, Collision-induced and complex-mediated roaming dynamics in the H+C2H4→H2+C2H3 reaction, Chemical Science, 2020, 11, 2148-2154.

62.L. Li, B. Fu, X. Yang, D. H. Zhang, A global ab initio potential energy surface and dynamics of the proton-transfer reaction: OH^-+D₂→HOD+D^-, Phys. Chem. Chem. Phys., 2020, 22, 8203-8211.

63.J. Huang, J. Chen, S. Liu, D. H. Zhang, Time-Dependent Wave Packet Dynamics Calculations of Cross Sections for Ultracold Four-Atom Reactions, Journal of Physical Chemistry Letters, 2020, 11, 8560-8564.

64.R. Chen, K. Shao, B. Fu, and D. H. Zhang, Fitting potential energy surfaces with fundamental invariant neural network. II. Generating fundamental invariants for molecular systems with up to ten atoms, J. Chem. Phys., 2020, 152, 204307.

65.Y. Hong, Z. Yin, Y. Guan, Z. Zhang, B. Fu and D. H. Zhang. Exclusive Neural Network Representation of the Quasi-Diabatic Hamiltonians Including Conical Intersections. J. Phys. Chem. Lett., 2020, 11, 7552-7558.

66.Z. Chen, J. Chen, R. Chen, T. Xie, X. Wang, S. Liu, G. Wu, D. Dai, X. Yang, and D. H. Zhang, Reactivity oscillation in the heavy–light–heavy Cl+CH₄ reaction, Proc. Nat. Acad. Sci. USA, 2020, 117, 9202-9207.

67.Y. Xie, H. Zhao, Y. Wang, Y. Huang, T. Wang, X. Xu, C. Xiao, Z. Sun, D. H. Zhang, X. Yang, Quantum interference in H+HD→H₂+D between direct abstraction and roaming insertion pathways, Science, 2020, 368, 767-771.

68.X. Zhang, L. Li, J. Chen, S. Liu, D. H. Zhang, Feshbach resonances in the F+H2O→HF+OH reaction, Nat. Commun., 2020, 11, 223-1~223-5.

69.R. Chen, H. Su, D. Liu, R. Huang, X. Meng, X. Cui, Z. Tian, D. H. Zhang, D. H. Deng, Highly Selective Production of Ethylene by the Electroreduction of Carbon Monoxide, Angew. Chem. Int. Edit., 2020, 59, 154-160.

70.Y. Shu, J. Kryven, A. Oliveira-Filho, L. Zhang, G. Song, S. Li, R. Meana-Pañeda, B. Fu, J. M. Bowman, D. G. Truhlar, Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ⁺ state of OH by molecular hydrogen, J. Chem. Phys. 2019, 151, 104311.

71.W. Koch, M. Bonfanti, P. Eisenbrandt, A. Nandi, B. Fu, J.M. Bowman, D. Tannor, I. Burghardt, Two-layer Gaussian-based MCTDH study of the S1←S0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials, J. Chem. Phys. 2019, 151, 064121.

72.T. Yang, L. Huang, C. Xiao, J. Chen, T. Wang, D. Dai, F. Lique, M. H. Alexander, Z. Sun, D. H. Zhang, X. Yang, and D. M. Neumark, Enhanced reactivity of fluorine with para-hydrogen in cold interstellar clouds by resonance-induced quantum tunneling, Nature Chemistry, 2019, 11, 744-749.

73.Q. Wang, R. Chen, J. Lou, D. H. Zhang, Y. Zhou, and Z. Yu, Highly Regioselective C−H Alkylation of Alkenes Through an Aryl to Vinyl 1,4-Palladium Migration/C−C Cleavage Cascade, ACS Catal. 2019, 9, 11669-11675.

74.B. Fu, J. Chen, T. Liu, K. Shao, D. H. Zhang, Highly Accurately Fitted Potential Energy Surfaces for Polyatomic Reactive Systems, Acta Phys. -Chim. Sin. 2019, 35, 145-157.

75.X. Cui, H. Su, R. Chen, J. Xiao, M. Zhang, D. Ma , D. Deng, D. H. Zhang, Z. Tian, and X. Bao, Room-temperature electrochemical water–gas shift reaction for high purity hydrogen production, Nature communications, 2019, 10, 86-1~86-8.

76.Z. Yin, Y. Guan, B. Fu, and D. H. Zhang, Two-state diabatic potential energy surfaces of ClH₂ based on nonadiabatic couplings with neural networks, Phys. Chem. Chem. Phys., 2019, 21, 20372.

77.Y. Guan, D. H. Zhang, H. Guo, and D. R. Yarkony, Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2, ² A₀ states of LiFH, Phys. Chem. Chem. Phys., 2019, 21, 14205.

78.T. Liu, B. Fu, and D. H. Zhang, Six-dimensional potential energy surfaces for the dissociative chemisorption of HCl on rigid Ag(100) and Ag(110) surfaces, J. Chem. Phys., 2019, 151, 144707.

79.Z. Zhang, F. Gatti, and D. H. Zhang, Full dimensional quantum mechanical calculations of the reaction probability of the H+NH₃ collision based on a mixed Jacobi and Radau description, J. Chem. Phys., 2019, 150, 204301.

80.R. A. Vargas-Hernández, Y. Guan, D. H. Zhang, and R. V. Krems, Bayesian optimization for the inverse scattering problem in quantum reaction dynamics, New J. Phys., 2019, 21, 022001.

81.X. Lu, X. Wang, B. Fu, and D. H. Zhang, Theoretical Investigations of Rate Coefficients of H+H₂O₂→OH+H₂O on a Full-Dimensional Potential Energy Surface, J. Phys. Chem. A, 2019, 123, 3969-3976.

82.X. Xu, J. Chen, S. Liu, D. H. Zhang, An Ab Initio-Based Global Potential Energy Surface for the SH₃ System and Full-Dimensional State-To-State Quantum Dynamics Study for the H₂+HS→H₂S+H Reaction, J. Comput. Chem., 2019, 40, 1151-1160.

83.X. Shen, D. H. Zhang, Recent advances in quantum dynamics studies of gas-surface reactions, Advances in chemical physics, 2018, 163, 77-116.

84.X. Lu, K. Shao, B. Fu, X. Wang, D. H. Zhang, An accurate full-dimensional potential energy surface and quasiclassical trajectory dynamics of the H+H₂O₂ two-channel reaction, Phys. Chem. Chem. Phys., 2018, 20, 23095-23105.

85.X. Lu, Q. Y. Meng, X. Wang, B. Fu, D. H. Zhang, Rate coefficients of the H+H₂O₂→H₂+HO₂ reaction on an accurate fundamental invariant-neural network potential energy surface, J. Chem. Phys. 2018, 149, 174303.

86.T. Wang, T. Yang, C. Xiao, Z. Sun, D. H. Zhang, X. Yang, M. L. Weichman, and D. M. Neumark, Dynamical resonances in chemical reactions, Chem. Soc. Rev., 2018, 47, 6744.

87.D. Yuan, Y. Guan, W. Chen, H. Zhao, S. Yu, C. Luo, Y. Tan, T. Xie, X. Wang, Z. Sun, D. H. Zhang, X. Yang, Observation of the geometric phase effect in the H+HD→H₂+D reaction. Science, 2018, 362, 1289-1293.

88.D. Yuan, S. Yu, W. Chen, J. Sang, C. Luo, T. Wang, X. Xu, P. Casavecchia, X. Wang, Z. Sun, D. H. Zhang, and X. Yang, Direct observation of forward-scattering oscillations in the H+HD→H2+D reaction, Nature Chemistry, 2018, 10, 653-658.

89.J. Chen, X. Xu, S. Liu, and D. H. Zhang, A neural network potential energy surface for the F+CH₄ reaction including multiple channels based on coupled cluster theory, Phys. Chem. Chem. Phys., 2018, 20, 9090-9100.

90.D. Yang, X. Hu, D. H. Zhang, and D. Xie, An improved coupled-states approximation including the nearest neighbor Coriolis couplings for diatom-diatom inelastic collision, J. Chem. Phys. 2018, 148, 129901.

91.D. Yang, X. Hu, D. H. Zhang, and D. Xie, An improved coupled-states approximation including the nearest neighbor Coriolis couplings for diatom-diatom inelastic collision, J. Chem. Phys. 2018, 148, 084101.

92.P. Sun, J. Chen, S. Liu, D. H. Zhang, Accurate integral cross sections for the H+CO₂→OH+CO reaction, Chemical Physics Letters, 2018, 706, 675-679.

93.P. Sun, Z. Zhang, J. Chen, S. Liu, and D. H. Zhang, Well converged quantum rate constants for the H₂+OH→H₂O+H reaction via transition state wave packet, J. Chem. Phys. 2018, 149, 064303.

94.T. Liu, B. Fu, and D. H. Zhang, Six-dimensional quantum dynamics for the dissociative chemisorption of HCl on rigid Ag(111) on three potential energy surfaces with different density functionals, J. Chem. Phys. 2018, 149, 174702.

95.T. Liu, J. Chen, Z. Zhang, X. Shen, B. Fu, and D. H. Zhang, Water dissociating on rigid Ni(100): A quantum dynamics study on a full- dimensional potential energy surface, J. Chem. Phys. 2018, 148, 144705.

96.J. Huang, S. Liu, and D. H. Zhang, Time-Dependent Wave Packet Dynamics Calculations of Cross Sections for Ultracold Scattering of Molecules, Physical review letters 2018, 120, 143401.

97.T. Liu, B. Fu, and D. H. Zhang, Six-dimensional potential energy surfaces of the dissociative chemisorption of HCl on Ag(111) with three density functionals, J. Chem. Phys. 2018, 149, 054702.

98.Y. Guan, S. Yang, and D. H. Zhang, Construction of reactive potential energy surfaces with Gaussian process regression: active data selection, molecular physics, 2018, 116, 823-834.

99.Z. Zhao, J. Chen, Z. Zhang, D. H. Zhang, X. Wang, T. Carrington, Jr., and F. Gatti, Computing energy levels of CH4, CHD3, CH3D, and CH3F with a direct product basis and coordinates based on the methyl subsystem, J. Chem. Phys. 2018, 148, 074113.

100.Y. Guan, S. Yang, D. H. Zhang, Application of Clustering Algorithms to Partitioning Configuration Space in Fitting Reactive Potential Energy Surfaces, J. Phys. Chem. A, 2018, 122, 3140−3147.

101.B. Fu, D. H. Zhang, Ab Initio Potential Energy Surfaces and Quantum Dynamics for Polyatomic Bimolecular Reactions, J. Chem. Theory. Comput. 2018, 14, 2289-2303.

102.T. Liu, B. Fu, and D. H. Zhang, HCl dissociating on a rigid Au(111) surface: A six-dimensional quantum mechanical study on a new potential energy surface based on the RPBE functional, J. Chem. Phys. 2017, 146, 164706-1~164706-9.

103.D. Zhang, J. Yang, Z. Chen, R. Chen, B. Jiang, D. Dai, G. Wu, D. H. Zhang, and X. Yang, CH stretching excitation promotes its cleavage in the F+CHD3(v1=1)→HF+CD3 reaction at low collision energies, Phys. Chem. Chem. Phys., 2017, 19, 13070-13074.

104.J. Chen, N. Su, X. Xu , and D. H. Zhang, Accurate Potential Energy Surfaces for Hydrogen Abstraction Reactions: A Benchmark Study on the XYG3 Doubly Hybrid Density Functional, Journal of Computational Chemistry, 2017, 38, 2326-2334.

105.T. Liu, B. Fu and D. H. Zhang, An approximate full-dimensional quantum dynamics study of the mode specificity in the dissociative chemisorption of D₂O on rigid Cu(111), Phys. Chem. Chem. Phys., 2017, 19, 11960-11967.

106.Y. Guan, B. Fu, and D. H. Zhang, Construction of diabatic energy surfaces for LiFH with artificial, neural networks, J. Chem. Phys., 2017, 147, 224307.

107.P. Sun, J. Chen, S. Liu, D. H. Zhang, A full-dimensional time-dependent wave packet study of the H+CO2→OH+CO reaction, Chemical Physics Letters, 2017, 683, 352–356.

108.B. Fu, X. Shan, D. H. Zhang and David C. Clary, Recent advances in quantum scattering calculations on polyatomic bimolecular reactions, Chem. Soc. Rev., 2017, 46, 7625-7649.

109.Z. Zhao, S. Liu, D. H. Zhang, Differential Cross Sections for the H+D2O→HD+OD Reaction: a Full Dimensional State-to-State Quantum Dynamics Study, Chinese journal of chemical physics, 2017, 30, 16-24.

110.X. Shen, Z. Zhang, and D. H. Zhang, Methane dissociation on Ni(111): A seven-dimensional to nine-dimensional quantum dynamics study, J. Chem. Phys. 2017, 147, 024702-1~024702-8.

111.Z. Zhao, Z, Zhang, S. Liu, D. H. Zhang, Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism, Nat. Commun., 2017, 8, 14506-1~14506-7.

112.Z. Ren, Z. Sun, D. H. Zhang, X. Yang, A review of dynamical resonances in A+BC chemical reactions, Rep. Prog. Phys., 2017, 80, 026401-1~026401-25.

113.N. Su, J. Chen, X. Xu, D. H. Zhang, Quantum reaction dynamics based on a new generation density functional and neural network potential energy surfaces, Acta Phys. -Chim. Sin. (物理化学学报), 2016, 32, 119-130.

114.Q. Meng, K. M. Hickson, K. Shao, J. C. Loisonc, D. H. Zhang, Theoretical and experimental investigations of rate coefficients of O(¹D)+CH₄ at low temperature, Phys. Chem. Chem. Phys., 2016, 18, 29286-29292.

115.X. Shen, Z. Zhang, D. H. Zhang, Eight-dimensional quantum dynamics study of CH₄ and CD₄ dissociation on Ni(100) surface, J. Phys. Chem. C, 2016, 120, 20199-20205.

116.S. Liu, 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., 2016, 7, 261-265.

117.110 X. Shen, Z. Zhang, D. H. Zhang, Communication: Methane dissociation on Ni(111) surface: Importance of azimuth and surface impact site, J. Chem. Phys., 2016, 144, 101101-1~101101-4.

118.Q. Meng, J. Chen, D. H. Zhang, Ring polymer molecular dynamics fast computation of rate coefficients on accurate potential energy surfaces in local configuration space: Application to the abstraction of hydrogen from methane, J. Chem. Phys., 2016, 144, 154312-1~154312-7.

119.Z. Zhao, J. Chen, Z. Zhang, D. H. Zhang, David Lauvergnat, and Fabien Gatti, Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane, J. Chem. Phys., 2016, 144, 204302-1~204302-10.

120.K. Shao, J. Chen, Z. Zhao, D. H. Zhang, Communication: Fitting potential energy surfaces with fundamental invariant neural Network, J. Chem. Phys., 2016, 145, 071101-1~071101-5.

121.Z. Zhao, S. Liu, D. H. Zhang, State-to-state differential cross sections for a four-atom reaction: H₂+OH→H₂O+H in full dimensions, J. Chem. Phys., 2016, 145, 134301-1~134301-8.

122.T. Liu, Z. Zhang, B. Fu, X. Yang, D. H. Zhang, Mode specificity for the dissociative chemisorption of H₂O on Cu(111): a quantum dynamics study on an accurately fitted potential energy surface, Phys. Chem. Chem. Phys., 2016, 18, 8537-8544.

123.T. Liu, Z. Zhang, J. Chen, B. Fu, D. H. Zhang, Mode specificity of the dissociative chemisorption of HOD on rigid Cu(111): an approximate full- dimensional quantum dynamics study, Phys. Chem. Chem. Phys., 18 (2016) 26358-23624.

124.Z. Zhang, T. Liu, B. Fu, X. Yang, D. H. Zhang, First-principles quantum dynamical theory for the dissociative chemisorption of H₂O on rigid Cu(111), Nat. Commun., 2016, 7, 11953-1~11953-7.

125.D. H. Zhang, H. Guo, Recent advances in quantum dynamics of bimolecular reactions, Annu. Rev. Phys. Chem., 2016, 67, 135-158.

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

127.L. Chen, K. Shao, J. Chen, M. Yang, D. H. Zhang, Full-dimensional quantum dynamics study of the H₂+C₂H→H+C₂H₂ reaction on an ab initio potential energy surface, J. Chem. Phys., 2016, 144, 194309-1~194309-7.

128.B. Nadia，L. Francesca，P. Casavecchia, B. Fu, J. M. Bowman, Crossed Molecular Beams and Quasiclassical Trajectory Surface Hopping Studies of the Multichannel Nonadiabatic O(3P) + Ethylene Reaction at High Collision Energy，J. Phys. Chem. A, 2015, 119, 12498-12511.

129.R. Fernando, A. Dey, B. Broderick, B. Fu，Z. Homayoon, J. M. Bowman，A. Suits, Visible/Infrared Dissociation of NO3: Roaming in the Dark or Roaming on the Ground? J. Phys. Chem. A, 2015, 117, 7163~7168.

130.J. Chen, D. H. Zhang, Construction of molecular reactive potential energy surfaces based on neural networks, Sci. Sin. Chim. (中国科学), 2015, 45, 1241-1253.

131.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, J. Chem. Phys., 2015, 143, 044316-1~ 044316-6.

132.Z. Zhang, J. Chen, M. Yang, and D. H. Zhang, Time-dependent wave packet study of the H₂+CH₃→H+CH₄ reaction, J. Phys. Chem. A, 2015, 119, 12480-12484.

133.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, Chin. J. Chem. Phys., 2015, 28, 471-475.

134.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, 2015, 119, 12284-12290.

135.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, Int. J. Quantum Chem., 2015, 115, 689-699.

136.K. Shao, B. Fu, D. H. Zhang, Quasiclassical trajectory study of the reaction of CD₄ with O(¹D), Chin. J. Chem. Phys., 2015, 28, 403-408.

137.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, Phys. Chem. Chem. Phys., 2015, 17, 24098-24107.

138. Q. Meng, J. Chen, 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, J. Chem. Phys., 2015, 143, 101102-1~101102-5.

139.J. Li, J. Chen, Z. Zhao, D. Xie, D. H. Zhang, H. Guo, A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H+CH₄ system, J. Chem. Phys., 2015, 142, 204302-1~204302-6.

140.N. Q. Su, J. Chen, Z. Sun, D. H. Zhang, 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, J. Chem. Phys., 2015, 142, 084107-1~084107-9.

141.X. Shen, Z. Zhang, D. H. Zhang, CH₄ dissociation on Ni(111): a quantum dynamics study of lattice thermal motion, Phys. Chem. Chem. Phys., 2015, 17, 25499-25504.

142.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, J. Chem. Phys., 2015, 143, 144701-1~144701-10.

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

144.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., 2015, 142, 024303-1~024303-11.

145.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, 2015, 347, 60-63.

146.J. Li, J. Chen, D. H. Zhang, H. Guo, Quantum and quasi-classical dynamics of the OH+CO→H+CO₂ reaction on a new permutationally invariant neural network potential energy surface, J. Chem. Phys., 2014, 140, 044327-1~044327-6.

147.C. Xie, J. Ma, X. Zhu, D. H. Zhang, D. R. Yarkony, D. Xie, H. Guo, Full-dimensional quantum state-to-State nonadiabatic dynamics for photodissociation of ammonia in its A-band, J. Phys. Chem. Lett., 2014, 5, 1055-1060.

148.H. Pan, J. Yang, Q. Shuai, D. Zhang, W. Zhang, G. Wu, D. Dai, B. Jiang, D. H. Zhang, X. Yang, Velocity map imaging study of the reaction dynamics of the H+CH4→H2+CH3 reaction: The isotope effects, J. Phys. Chem. A, 2014, 118, 2426-2430.

149.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., 2014, 140, 164108-1~164108-8.

150.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(v₁=1)→HF+CD₃, J. Phys. Chem. Lett., 2014, 5, 1790-1794.

151.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, J. Phys. Chem. A, 2014, 118, 9801-9810.

152.T. Wang, T. Yang, C. Xiao, Z. Sun, L. Huang, D. Dai, X. Yang, D. H. Zhang, Isotope-dependent rotational states distributions enhanced by dynamic resonance states: A comparison study of the F+HD→HF(V_HF=2)+D and F+H₂→HF(V_HF=2)+H Reaction, J. Phys. Chem. Lett., 2014, 5, 3049-3055.

153.J. Yang, K. Shao, D. Zhang, Q. Shuai, B. Fu, D. H. Zhang, X. Yang, Trapped abstraction in the O(¹D)+CHD₃→OH+CD₃ reaction, J. Phys. Chem. Lett., 2014, 5, 3106-3111.

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

155.Y. Zhou, 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., 2014, 141, 194307-1~194307-8.

156.Xin Xu, Jun Chen, Dong H. Zhang, Global potential energy surface for the H+CH₄↔H₂+CH₃ reaction using neural networks, Chin. J. Chem. Phys., 2014, 27 , 373-379.

157.T. Liu, B. Fu, 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., 2014, 141, 194302-1~194302-8.

158.Z. Zhang, 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., 2014, 141, 114309-1~114309-8.

159.Z. Zhang, J. Chen, S. Liu, D. H. Zhang, Accuracy of the centrifugal sudden approximation in the H+CHD₃→H₂+CD₃ reaction, J. Chem. Phys., 2014, 140, 224304-1~224304-7.

160.S. Liu, J. Chen, B. Fu, D. H. Zhang, State‑to‑state quantum versus classical dynamics study of the OH+CO→H+CO2 reaction in full dimensions (J=0): checking the validity of the quasi‑classical trajectory method, Theor. Chem. Acc., 2014, 133, 1558-1~1558-9.

161.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., 2014, 140, 144701-1~144701-7.

162.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. Sci. China Chem., 2014, 57, 147-155.

163.B. Fu，J. M. Bowman, H. Xiao, S. Maeda, K. Morokuma, Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D0 and D1 Potential Energy Surfaces，J. Chem. Theor. Comput., 2013, 9, 893-900.

164.R. Conte, B. Fu, E. Kamarchik, J. M. Bowman, A novel Gaussian Binning (1GB) analysis of vibrational state distributions in highly excited H2O from reactive quenching of OH* by H-2，J. Chem. Phys., 2013, 139, 044104.

165.J. M. Bowman, B. Fu, Roaming among the roaming saddle points in NO3 and O+NO2 dynamics，245th National Spring Meeting of the American-Chemical-Society (ACS)，New Orleans, LA，2013.4.7-2013.4.1.

166.T. Liu, B. Fu, D. H. Zhang, Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface, J. Chem. Phys., 2013, 139, 184705-1~184705-8.

167.X. Yang, D. H. Zhang, Probing quantum dynamics of elementary chemical reactions via accurate potential energy surfaces, Zeitschrift Fur Physikalische Chemie-international Journal of Research in Physical Chemistry & Chemical Physics, 2013, 227, 1247-1265.

168.S. P. Liu, P. Jin, D. H. Zhang, C. Hao, X. Yang, Reaction mechanism for methanol oxidation on Au(111): A density functional theory study, Appl. Surf. Sci., 2013, 265, 443-451.

169.D. Yu, S. Cong, D. H. Zhang, Z. Sun, Mapped finite element discrete variable representation, Chin. J. Chem. Phys., 2013, 26, 755-764.

170.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, 2013, 342, 1499-1452.

171.S. Liu, J. Chen, Z. Zhang, and D. H. Zhang, Communication: A six-dimensional state-to-state quantum dynamics study of the H+CH4→H2+CH3 reaction (J =0), 2013, 138, 011101-1~011101-4 (JCP Communication).

172.J. Chen, X. Xu , X. Xu, D. H. Zhang, A global potential energy surface for the H2+OH↔H2O+H reaction using neural networks. J. Chem. Phys., 2013, 138, 154301-1~154301-8.

173.B. Fu, D. H. Zhang, Mode specificity in the H+H2O→H2+OH reaction: A full-dimensional quantum dynamics study. J. Chem. Phys., 2013, 138, 184308-1~184308-7.

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

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

176.B. Fu, Y. Han, J. M. Bowman, "Three-state surface hopping calculations of acetaldehyde photodissociation to CH3+HCO on ab initio potential surfaces", Faraday Discussion, 2012, 157, 27.

177.B. Fu, Y. Han, J. M. Bowman, L. Angelucci, N. Balucani, F. Leonori, P. Casavecchia, "Extent of intersystem crossing and dynamics in O(³P)+C₂H₄ multichannel reaction", J. Chem. Phys., 2012, 137, 22A532.

178.B. Fu, Y. Han, J. M. Bowman, L. Angelucci, N. Balucani, F. Leonori, P. Casavecchia, "Intersystem crossing and dynamics in O(³P)+C₂H₄ multichannel reaction: Experiment validates theory", PNAS, 109 (2012) 9733.

179.D. G. Truhlar, O.Tishchenko, T. Osanna，X. Xu, A. Jasper, B. Fu, J. M. Bowman, M. Lester, Nonadiabatic dynamics in terms of diabatic states，Symposium on Ionic Liquids Science and Applications, 243rd National Spring Meeting of the American-Chemical-Society，San Diego, CA，2012.3.25-2012.3.29.

180.Z. Sun, D. H. Zhang, State-to-State reactive scattering by quantum wavepacket method, Prog. Chem., 2012, 24, 1153-1165.

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

182.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, Appl. Surf. Sci., 2012, 258, 3980-3985.

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

184.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., 2012, 137, 144701-1~144701-10.

185.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, J. Phys. Chem. Lett., 2012, 3, 3416-3419.

186.X. Yang, T. K. Minton, D. H. Zhang Rethinking chemical reactions at hyperthermal energies, Science, 2012, 336, 1650-1651.

187.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., 2012, 3, 2839-2842.

188.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., 2012, 14, 1827-1845.

189.C. Wang, D. H. Zhang, Accuracy of low-level surface in hierarchical construction of potential energy surface, Chin. J. Chem. Phys., 2012, 25, 186-190.

190.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+OH→H₂O+D reaction, J. Chem. Phys., 2012, 136, 144302-1~144302-10.

191.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., 2012, 136, 164314-1~164314-5.

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

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

194.B. Fu, D. H. Zhang, Full-dimensional quantum dynamics study of the H+H₂O and H+HOD exchange reactions, J. Phys. Chem. A, 2012, 116, 820-825.

195.B. Fu, Y. Zhou, D. H. Zhang, Shape resonance in the H+D₂O→D+HOD reaction: a full-dimensional quantum dynamics study, Chem. Sci., 2012, 3, 270-274.

196.S. Liu, X. Xu, D. H. Zhang, A full-dimensional time-dependent wave packet study of the OH+CO→H+CO₂ reaction, Theor. Chem. Acc., 2012, 131, 1068-1~1068-7.

197.J. M. Bowman, G. Czako, B. Fu，High-dimensional ab initio potential energy surfaces for reaction dynamics calculations，Phys. Chem. Chem. Phys. 2011, 13, 8094~8111.

198.B. Fu, B. Shepler, J. M. Bowman, Three-state trajectory surface hopping studies of the photodissociation dynamics of formaldehyde on ab initio potential energy surfaces, J. Am. Chem. Soc. 2011, 133, 7957.

199.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., 2011, 13, 12981-12997.

200.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., 2011, 135, 234307-1~234307-14.

201.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., 2011, 516, 137-140.

202.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., 2011, 135, 141108-1~141108-4 (JCP Communication).

203.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., 2011, 135, 024313-1~024313-9.

204.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., 2011, 134, 134303-1~134303-8.

205.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., 2011, 134, 064323-1~064323-8.

206.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, 2011, 333, 440-442.

207.J. M. Bowman, B. J. Braams, S. Carter, C. Chen, G. Czakó, B. Fu, X. Huang, E. Kamarchik, A. R. Sharma, B. C. Shepler, Y. Wang, and Z. Xie, "Ab-initio-based potential energy surfaces for complex molecules and molecular complexes". J. Phys. Chem. Lett, 2010, 1, 1866.

208.J. H. Lehman, L. P. Dempsey, M. I. Lester, B. Fu, E. Kamarchik, J. M. Bowman, "Collisional quenching of OD A 2∑+ by H2: Experimental and theoretical studies of the state-resolved OD X 2Π product distribution and branching fraction". J. Chem. Phys. 2010, 133, 164307.

209.E. Kamarchik, B. Fu, J. M. Bowman, "Classical trajectory study of the postquenching dynamics of OH A 2∑+ by H2 initiated at conical intersections". J. Chem. Phys. 2010, 132, 091102.

210.B. Fu, E. Kamarchik, J. M. Bowman, Quasiclassical trajectory study of the postquenching dynamics of OH A 2∑+ by H2/D­2 on a global potential energy surface. J. Chem. Phys. 2010, 133, 164306.

211.W. Zhang, Y. Zhou, G. Wu, Y. Lu, H. Pan, B. Fu, Q. Shuai, L. Liu, S. Liu, L. Zhang, B. Jiang, D. Dai, S.-Y. Lee, Z. Xie, B. J. Braams, J. M. Bowman, M. A. Collins, D. H. Zhang, X. Yang, Depression of reactivity by the collision energy in the single barrier H+CD4→HD+CD3 reaction, Proc. Nat. Acad. Sci. USA, 2010, 107, 12782-12785.

212.J. Ma, S. Y. Lin, H. Guo, Z. Sun, D. H. Zhang, and D. Xie, State-to-state quantum dynamics of the O(3P)+OH→H+O2 reaction, J. Chem. Phys., 2010, 133, 054302-1~054302-9.

213.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, 2010, 327, 1501-1502.

214.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., 2010, 132, 084112-1~084112-11.

215.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., 2010, 132, 034308-1~034308-14.

216.Z. Sun, L. Liu, S. Y. Lin, R. Schinke, H. Guo, D. H. Zhang, State-to-state quantum dynamics of O+O₂ isotope exchange reactions reveals nonstatistical behavior at atmospheric conditions, Proc. Nat. Acad. Sci. USA, 2010, 107, 555-558.

217.J. Liu, B. Fu, D. H. Zhang, Quantum wave packet study of the C(¹D)+H₂ reaction, Chem. Phys. Lett., 2009, 480, 46-48.

218.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., 2009, 131, 124313-1~124313-7.

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

220.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., 2009, 130, 174102-1~174102-10.

221.Z. Sun, B. Fu, D. H. Zhang, S.-Y. Lee, Theoretical Investigation of the Direct Observation of Anharmonic Coupling in CDCl3 in the Time Domain with Femtosecond Stimulated Raman Scattering, J. Chem. Phys., 2009, 130, 044312-1~044312-8.

222. 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: Applcation to the H+O2 Reaction, J. Phys. Chem. A, 2009, 113, 4145-4154.

223.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., 2008, 39, 1568-1577.

224.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+O2 Reaction, Evidence for Nonstatistical Behavior, J. Am. Chem. Soc., 2008, 130, 14962-14963.

225.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, 2008, 322, 573-576.

226.B. Fu, Y. Zhou, D. H. Zhang, A State-to-state Quantum Dynamical Study of the H+HBr Reaction, J. Theor. Comput. Chem., 2008, 7, 777-791.

227.B. Fu, X. Xu, D. H. Zhang, A Hierarchical Construction Scheme for Accurate Potential Energy Surface Generation: An Application to the F+H2 reaction, J. Chem. Phys., 2008, 129, 011103-1~011103-4.

228.X. Yang, D. H. Zhang, Dynamical Resonances in the Fluorine Atom Reaction with the Hydrogen Molecule, Accounts Chem. Res., 2008, 41, 981-989.

229.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, 2008, 105, 12662-12666.

230.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+H2 reaction: Shape resonance and slow-down mechanism, Proc. Nat. Acad. Sci. USA, 2008, 105, 6227-6231.

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

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

233.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 potential energy surface: Integral cross sections and rate constants, J. Phys. Chem. A, 2008, 112, 602-611.

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

235.L. Zhang, Y. Lu, S.-Y. Lee, D. H. Zhang, A transition State Wave Packet Study of the H+CH4 Reaction, J. Chem. Phys., 2007, 127, 234313-1~234313-7.

236.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., 2007, 20, 365-371.

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

238.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., 2007, 126, 174104-1~174104-10.

239.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-D₂→DF+D reaction, Science, 2007, 317, 1061-1064.

240.M. Yang, S.-Y. Lee, D. H. Zhang, A seven-dimensional quantum dynamics study of the O(3P)+CH4 reaction, J. Chem. Phys., 2007, 126, 064303-1~064303-7.

241.L. Wang, M. Yang, A. R. W. McKeller, D. H. Zhang, Spectroscopy and potential energy surface of the H2-CO2 van der Waals complex: experimental and theoretical studies, Phys. Chem. Chem. Phys., 2007, 9, 131-137.

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

243.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., 2006, 125, 151102-1~151102-4 (JCP Communication).

244.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., 2006, 99, 113704-1~113704-2.

245.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+CH₄ reaction, J. Phys. Chem. A, 2006, 110, 5513-5519.

246.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., 2006, 124, 144317-1~144317-7.

247.D. H. Zhang, State-to-state quantum reactive scattering for four-atom chemical reactions: Differential cross section for the H+H₂O→H₂+OH abstraction reaction, J. Chem. Phys., 2006, 125, 133102-1~133102-4.

248.C. Xu, D. Xie, D. H. Zhang, A global ab initio potential energy surface for F+H2→HF+H, Chin. J. Chem. Phys., 2006, 19, 96-98.

249.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 resonances in the F+H2→HF+H reaction, Science, 2006, 311, 1440-1443.

250.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(1Σ+g,v′=0,j′=0)→OH(2Π,v'',N'')+D(2S), Phys. Rev. Lett., 2006, 96, 103202-1~103202-4.

251.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., 2006, 124, 011101-1~011101-4 (JCP communication).

252.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, J. Theor. Comput. Chem., 2005, 4, 857-865.

253.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., 2005, 594, 83-92.

254.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., 2005, 123, 134110-1~134110-12.

255.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 HO2 vibrational spectrum and rate constants for the H+O₂↔O+OH reactions, J. Chem. Phys., 2005, 122, 244305-1~244305-8.

256.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., 2005, 122, 091101-1~091101-4.

257.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., 2005, 122, 024505-1~024505-9.

258.Y. Lu, D. H. Zhang, S.-Y. Lee, A time-dependent wave packet study of the H₄ four-center reaction, Chem. Phys., 2005, 308, 217-224.