1.Understanding the prototype catalyst TiO2 surface with the help of density functional theory calculation

R. Wang, B. Wang, Abubakar Sadiq Abdullahi, H. Fan, Wires Comput. Mol. Sci., 14(1), e1686(2023).

2.Regulating 3D Phase in Quasi-2D Perovskite Films for High-Performance and Stable Photodetectors

H. Di, W. Zeng, B. Li, F. Liao, C. Zhao, C. Liang, H. Li,.J. Wang, D. Cheng, Z. Ren, Y. Zhao, Adv. Sci., 10(26), 2302917(2023).

3.Selective nucleophilic α-C alkylation of phenols with alcohols via Ti=Cα intermediateon anatase TiO2 surface

X. Du, H. Fan , S. Liu, Z. C. Zhang, Nat. Commun., 14(1), 4479(2023).

4.Evidence of Surface-Mediated Carrier-Phonon Scattering in MXene

J. Zhao, Q. Zhang, L. Sui, G. Niu, Y. Zhang, G. Wu, S. Yu, K. Yuan, X. Yang, ACS Nano, 17(23), 23714-23722(2023).

5.Stereodynamical Control of the H+HD→H2+D Reaction through HD Reagent Alignment

Y. Wang, J. Huang, W. Wang, T. Du, Y. Xie, Y. Ma, C. Xiao, Z. Zhang, D. H. Zhang, X. Yang, Science, 379(628), 191-191(2023).

6.Relation between Water Oxidation Activity and Coordination Environment of C,N-Coordinated Mononuclear Co Catalyst

Q. Huang, B. Wang, S. Ye, H. Liu, H. Chi, X. Liu, H. Fan, M. Li, C. Ding, Z. Li, C. Li, ACS Catal., 12(1), 491-496(2022).

7.Torsional Tunneling Splitting in a Water Trimer

Y. Zhu, S. Yang, J. Zeng, W. Fang, L. Jiang, D. H. Zhang, X. Li, J. Am. Chem. Soc., 144(46), 21356-21362(2022).

8.Unexpected steric hindrance failure in the gas phase F− + (CH3)3CI SN2 reaction　

X. Lu, C. Shang, L. Li, R. Chen, B. Fu, X. Xu, D. H. Zhang, Nat. Commun., 13(1), 4427(2022).

9.Spatiotemporal imaging of charge transfer in photocatalyst particles

R. Chen, Z. Ren, Y. Liang, G. Zhang, T. Dittrich, R. Liu, Y. Liu, Y. Zhao, S. Pang, H. An, C. Ni, P. Zhou, K. Han, F. Fan, C. Li, Nature, 610(7931), 296-301(2022).

10.Quantum interference between spin-orbit split partial waves in the F + HD → HF + D reaction

W. Chen, R. Wang, D. Yuan, H. Zhao, C. Luo, Y. Tan, S. Li, D. Zhang, X. Wang, Z. Sun, X. Yang, Science, 371, 936-940(2021).

11.Origin of the Adsorption-State-Dependent Photoactivity of Methanol on TiO2(110)

S. Dong, J. Hu, S. Xia, B. Wang, Z. Wang, T. Wang, W. Chen, Z. Ren, H. Fan, D. Dai, J. Cheng, X. Yang, C. Zhou, ACS Catal. 11(5), 2620-2630(2021).

12.A molecular double-slit experiment

X. Wang, X. Yang, Science, 374, 938-939(2021).

13.Quantum resonances near absolute zero

T. Yang, X. Yang, Science, 368, 582-583(2020).

14.Observation of the geometric phase effect in the H+HD→H2+D reaction below the conical intersection

D. Yuan, Y. Huang, W. Chen, H. Zhao, S. Yu, C. Luo, Y. Tan, S. Wang, X. Wang, Z. Sun, X. Yang, Nat. Commun., 11,3640(2020).

15.Feshbach resonances in the F + H2O → HF + OH reaction

X. Zhang, L. Li, J. Chen, S. Liu, D. H. Zhang, Nat. Commun., 11, 223(2020).

16.Quantum interference in H + HD→H2 + D between direct abstraction and roaming insertion pathways

Y. Xie, H. Zhao, Y. Wang, Y. Huang, T. Wang, X. Xu, C. Xiao, Z. Sun, D. H. Zhang, X. Yang, Science, 368, 767-771(2020).

17.Highly Regioselective C−H Alkylation of Alkenes Through an Aryl to Vinyl 1,4-Palladium Migration/C−C Cleavage Cascade

Q. Wang, R. Chen, J. Lou, D. H. Zhang, Y. Zhou, Z. Yu, ACS Catal., 9, 11669-11675(2019).

18.Enhanced reactivity of fluorine with para-hydrogen in cold interstellar clouds by resonance-induced quantum tunnelling

T. Yang, L. Huang, C. Xiao, J. Chen, T. Wang, D. Dai, F. Lique, M. H. Alexander, Z. Sun, D. H. Zhang, X. Yang, D. M. Neumark, Nat. Chem., 11, 744-749 (2019).

19.Fundamentals of TiO2 Photocatalysis: Concepts, Mechanisms and Challenges

Q. Guo, C. Zhou, Z. Ma, X. Yang, Adv. Mater.,31,1901997 (2019).

20.Single Molecule Photocatalysis on TiO2 Surfaces

Q. Guo, Z. Ma, C. Zhou, Z. Ren, X. Yang, Chem. Rev., 119, 11020-11041 (2019).

21.Hydroxyl super rotors from vacuum ultraviolet photodissociation of water

Y. Chang, Y. Yu, H. Wang, X. Hu, Q. Li, J. Yang, S. Su, Z. He,Z. Chen, L. Che, X. Wang, W. Zhang, G. Wu, D. Xie, M.N.R. Ashfold, K. Yuan，X. Yang, Nat. Commun., 10, 1250 (2019).

22.Role of Pt Loading in the Photocatalytic Chemistry of Methanol on Rutile TiO2(110)

Q. Hao, Z. Wang, T. Wang, Z. Ren, C. Zhou, X. Yang, ACS Catal., 9, 286-294 (2019).

23.Observation of the geometric phase effect in the H+HD→H2+D reaction

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, Science, 362, 1289-1293 (2018).

24.Direct observation of forward-scattering oscillations in the H+HD -> H-2+D reaction

D. Yuan, S. Yu, W. Chen, J. Sang, C. Luo, T. Wang, X., P. Casavecchia, X. Wang, Z. Sun, D. H. Zhang, X. Yang, Nat. Chem., 10, 653-658（2018).

25.Elementary Chemical Reactions in Surface Photocatalysis

Q. Guo, C. Zhou, Z. Ma, Z. Ren, H. Fan, X. Yang, Ann. Rev. Phys. Chem.,69,451-457 (2018).

26.Synthesis of Chiral Trispirocyclic Oxindoles via Organic-Base/Au(I)- Catalyzed Sequential Reactions

W. Guo, L. Li, Q. Ding, X. Lin, X. Liu, K. Wang, Y. Liu, H. Fan, C. Li, ACS Catal., 8, 10180-10189 (2018).

27.Real-space imaging with pattern recognition of a ligand-protected Ag-374 nanocluster at sub-molecular resolution　

Q. Zhou, S. Kaappa, S. Malola, H. Lu, D. Guan, Y. Li, H. Wang, Z. Xie, Z. Ma, H. Häkkinen, N. Zheng, X. Yang， L. Zheng, Nat. Commun., 9, 2948 (2018).

28.Observation and Manipulation of Visible Edge Plasmons in Bi2Te3 Nanoplates

X. Lu, Q.Hao, M. Cen, G. Zhang, J. Sun, L. Mao, T. Cao, C. Zhou, P. Jiang, X. Yang, X. Bao,Nano Lett., 18, 2879-2884 (2018).

29.Chemical reaction dynamics

X. Yang, D. Clary, D. Neumark, Chem. Soc. Rev., 46, 7481-7482 (2017).

30.A review of dynamical resonances in A+BC chemical reactions

Z, Ren, Z. Sun, D. Zhang, X. Yang,, Rep. Prog. Phys.,80, 026401 (2017).

31.Recent advances in quantum scattering calculations on polyatomic bimolecular reactions

B. Fu, X. Shan, D. Zhang, D. Clary,, Chem. Soc. Rev., 46, 7625-7649 (2017).

32.Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism

Z. Zhao, Z. Zhang, S. Liu, D. Zhang, Nat. Commun., 8, 14506 (2017).

33.First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)

Z. Zhang, T. Liu, B. Fu, X. Yang, D. Zhang, Nat. Commun., 7, 11953 (2016).

34.Recent Advances in Quantum Dynamics of Bimolecular Reactions

D. Zhang, H. Guo, Ann. Rev. Phys. Chem., 67, 135-158 (2016).

35.Extremely Short-Lived Reaction Resonances in Cl + HD (V = 1)→DCl + H due to Chemical Bond Softening

T. Yang, J. Chen, L. Huang, T. Wang, C. Xiao, Z. Sun, D. Dai, X. Yang, D. Zhang, Science, 347, 60-63 (2015).

36.Localized Excitation of Ti3+ Ions in the Photoabsorption and Photocatalytic Activity of Reduced Rutile TiO2

Z. Wang, B. Wen, Q. Hao, L. Liu, C. Zhou, X. Mao, X. Lang, W. Yin, D. Dai, A. Selloni, X. Yang, J. Am. Chem. Soc., 137, 9146-9152 (2015).

37.Molecular Hydrogen Formation from Photocatalysis of Methanol on Anatase-TiO2(101)

C. Xu, W. Yang, Q. Guo, D. Dai, M. Chen, X. Yang, J. Am. Chem. Soc., 136, 602-605 (2014).

38.Molecular Hydrogen Formation from Photocatalysis of Methanol on TiO2(110)

C. Xu, W. Yang, Q. Guo, D. Dai, M. Chen, X. Yang, J. Am. Chem. Soc., 135, 10206-10209 (2013).

39.Strong Photon Energy Dependence of the Photocatalytic Dissociation Rate of Methanol on TiO2(110)

C. Xu, W. Yang, Z. Ren, D. Dai, Q. Guo, T. Minton, X. Yang, J. Am. Chem. Soc., 135, 19039-19045 (2013).

40.Dynamical Resonances Accessible Only by Reagent Vibrational Excitation in the F + HD → HF + D Reaction

T. Wang, J. Chen, T. Yang, C. Xiao, Z. Sun1, L. Huang, D. Dai, X. Yang, D. Zhang, Science, 342, 1499-1502 (2013).

41.Rethinking Chemical Reactions at Hyperthermal Energies

X. Yang, T. Minton, D. Zhang, Science, 336, 1650-1651 (2012).

42.Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD+OH → H2O+D

C. Xiao, X. Xu, S. Liu, T. Wang, W. Dong, T. Yang, Z. Sun, D. Dai, X. Xu, D. Zhang, X. Yang, Science, 333, 440-442 (2011).

43.Photochemistry of the Water Molecule: Adiabatic versus Nonadiabatic Dynamics

K. Yuan, R. N. Dixon, X. Yang, Acc. Chem. Res., 44, 369-378 (2011).

44.Transition-State Spectroscopy of Partial Wave Resonances in the F+HD Reaction

W. Dong, C. Xiao, T. Wang, D. Dai, X. Yang, D. H. Zhang, Science, 327, 1501-1502 (2010).

45.CH Stretching Excitation in the Early Barrier F + CHD3 Reaction Inhibits CH Bond Cleavage

W. Zhang, H. Kawamata, K. Liu, Science, 325, 303-306 (2009).

46.The Extent of Non-Born-Oppenheimer Coupling in the Reaction of Cl(2P) with para-H2

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, Science, 322, 573-576 (2008).

47.Dynamical Resonances in the Fluorine Atom Reaction with the Hydrogen Molecule

X. Yang, D. H. Zhang, Acc. Chem. Res., 41，981-989 (2008).

48.Breakdown of the Born-Oppenheimer Approximation in the F+o-D2→DF+D Reaction

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, Science, 317, 1061-1064 (2007).

49.State-to-State Dynamics of Elementary Bimolecular Reactions

X. Yang, Ann. Rev. Phys. Chem., 58，433-459 (2007).

50.Observation of Feshbach Resonances in the F+H2→HF+H Reaction

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, Science, 311, 1440-1443 (2006).

51.Interference of quantized transition-state pathways in the H+D2®D+HD chemical reaction

D. Dai, C. C. Wang, S. A. Harich, X. Wang, X. Yang, S. D. Chao, R. T. Skodje, Science, 300, 1730-1734 (2003).

52.Forward scattering due to slow-down of the intermediate in the H+HD→D+H2 reaction

S. Harich, D. Dai, C. Wang, X. Yang, S. Chao, R. Skodje, Nature, 419, 281-284 (2002).