Publications

2024

75. Spin-symmetry-enforced solution of the many-body Schrödinger equation with a deep neural network.

     Zhe Li et al., Nature Computational Science (2024)

74. Ultracompact Electrical Double Layers at TiO2(110) Electrified Interfaces.

     Immad Nadeem et al. JACS (2024)

73. Force and stress calculation with a neural network wavefunction for solids.

     Yubing Qian, Xiang Li, Ji Chen*, Faraday Discussions 254, 529 (2024)

72. Unveiling sulfur vacancy pairs as bright and stable color centers in monolayer WS2.

     Huacong Sun et al. Nature Communications 15, 9476 (2024)

71. In Situ Closing the van der Waals Gap of Two-Dimensional Materials.

     Shengqiang Wu, Siheng Li et al., JACS (2024)

70. Regulating Anderson Localization with Structural Defect Disorder.

      Mouyang Cheng, Haoxiang Chen, Ji Chen*, Chin. Phys. B 33, 107210 (2024)

69. One-dimensional Dexter-type excitonic topological phase transition.

     Jianhua Zhu, Haoxiang Chen, Ji Chen*, Wei Wu*, Phys. Rev. B 110, 085418 (2024)

68. Degree of disorder-regulated ion transport through amorphous monolayer carbon.

     Shizhuo Liu, Ran Cao, Jiani Hu et al., RSC Advances 14, 17032 (2024)

67. Imaging surface structure and premelting of ice Ih with atomic resolution.

     Jiani Hong et al. Nature 10.1038/s41586-024-07427-8 (2024)

66. Electric Polarization from a Many-Body Neural Network Ansatz.

     Xiang Li*, Yubing Qian, Ji Chen*, Phys. Rev. Lett. 132, 176401 (2024)

65. Atomic-scale observation of localized phonons at FeSe/SrTiO3 interface.

     Ruochen Shi et al. Nature Communications 15, 3418 (2024)

64. A computational framework for neural network-based variational Monte Carlo with Forward Laplacian.

     Ruichen Li et al. Nature Machine Intelligence 6, 209 (2024)

63. Variance extrapolation method for neural-network variational Monte Carlo.

     Weizhong Fu, Weiluo Ren*, Ji Chen*. Machine Learning: Science and Technology 5, 015016 (2024)

62. Origin of dielectric polarization suppression in confined water from first principles.

      T. Dufils, C. Schran, J. Chen, A. K. Geim, L. Fumagalli, A. Michaelides, Chemical Science, 15, 516 (2024)

61. Nanoscale one-dimensional close packing of interfacial alkali ions driven by water-mediated attraction.

     Y. Tian et al. Nature Nanotechnology 10.1038/s41565-023-01550-9

2023

60. Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations.

      Z. Zeng et al., Nature Communications 14, 6131 (2023)

59. Phonon transition across an isotopic interface.

     Ning Li et al., Nature Communications 14, 2382 (2023)

58. Spin singlet pairing of bismuth in titania.

     Jing Chang, Haoxiang Chen, Peng Gao*, Ji Chen*. J. Chem. Phys. 159, 174709 (2023)

57. Understanding the wetting of transition metal dichalcogenides from an ab initio perspective.

     Siheng Li, Keyang Liu, Jiri Klimes, Ji Chen*, Phys. Rev. Research 5, 023018 (2023)

56. Multi-configurational nature of electron correlation within nitrogen vacancy centers in diamond.

      Yilin Chen et al., Phys. Rev. B 108, 045111 (2023)

55. Hydrogen-Bond-Mediated Surface Functionalization of Boron Nitride Micro-Lamellae toward High Thermal Conductive Papers.

      S. Yu et al., Advanced Materials Interfaces, 10, 2202196 (2023)

54. Tracking cubic ice at molecular resolution.

      X. Huang et al., Nature 617, 86 (2023) 

53. Graphic Characterization and Clustering Configuration Descriptors of Determinant Space for Molecules.

      Lei Sun, Zixi Zhang, Tonghuan Jiang*, Yilin Chen, Ji Chen*, J. Chem. Theory Comput. 19, 2282 (2023) 

52. Towards the ground state of molecules via diffusion Monte Carlo on neural networks.

      Weiluo Ren*, Weizhong Fu, Xiaojie Wu, Ji Chen*, Nature Communications 14, 1860 (2023)

51. Disorder-tuned conductivity in amorphous monolayer carbon.

      H. Tian et al., Nature 615, 56 (2023)

50. Towards an accurate description of one-dimensional pnictogen allotropes in nano-confinement.

      Jing Chang et al. Phys. Chem. Chem. Phys.  (2023)

49. Effects of localized interface phonons on heat conductivity in ingredient heterogeneous solids.

      M. Wu et al. Chinese Phys. Lett. 40, 036081  (2023)

2022

48. Room-Temperature Metal-Catalyzed Ultrafast Gasification of Ultrathin Boron Flakes.

      Shizhuo Liu et al., Adv. Funct. Mater. 2210729 (2022)

47. Heteroepitaxy of semiconducting 2H-MoTe2 thin films on arbitrary surfaces for large-scale heterogeneous integration.

      Yu Pan et al., Nature Synthesis, 1, 701 (2022)

46. Interatomic force from neural network based variational quantum Monte Carlo.

      Yubing Qian, Weizhong Fu, Weiluo Ren, Ji Chen*, J. Chem. Phys. 157, 164104 (2022)

45. Visualizing Eigen/Zundel cations and their interconversion in monolayer water on metal surfaces.

      Ye Tian et al., Science 377, 315 (2022)

44. General analytical nuclear force and molecular potential energy surface from full configuration interaction quantum Monte Carlo.

      Tonghuan Jiang, Wei Fang, Ali Alavi, Ji Chen*, J. Chem. Theory Comput. 18, 7233(2022)

43. Ab initio calculation of real solids via neural network ansatz.

      Xiang Li*, Zhe Li, Ji Chen, Nature Communications 13, 7895 (2022)

42. One-dimensional structures in nanoconfinement.

      Jing Chang, Ji Chen*, Acta Phys. Sin., 71(12): 126101 (2022)

41. Quantum Tunnelling Driven H2 Formation on Graphene.

      Erxun Han, Wei Fang, Michail Stamatakis, Jeremy O. Richardson, Ji Chen*, J. Phys. Chem. Lett. 13, 3173-3181 (2022)

40. General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides.

      Benjamin Xu Shi, Venkat Kapil, Andrea Zen, Ji Chen, Ali Alavi, Angelos Michaelides, J. Chem. Phys. 156, 124704 (2022)

39. The first-principles phase diagram of monolayer nanoconfined water.

     Venkat Kapil, Christoph Schran, Andrea Zen, Ji Chen, Chris J. Pickard, Angelos Michaelides, Nature 609, 512 (2022)

38. Fermionic Neural Network with Effective Core Potential.

      Xiang Li*, Cunwei Fan, Weiluo Ren*, Ji Chen*, Phys. Rev. Research 4, 013021 (2022)

Preprint. Onset of metallic transition in molecular liquid hydrogen.

      Jianqing Guo, Bingqing Cheng, Limei Xu*, Enge Wang*, Ji Chen*, arXiv 2201.03157 (2022)

2021

37. Measuring phonon dispersion at an interface.

      Ruishi Qi et al., Nature 599, 399 (2021)

36. Deep vacancy induced low-density fluxional interfacial water.

      Keyang Liu, Jianqing Guo, Weizhong Fu, Ji Chen*, Phys. Rev. Research 3, L042014 (2021)

35. A full configuration interaction quantum Monte Carlo study of ScO, TiO, and VO molecules.

      Tonghuan Jiang, Yilin Chen, Nikolay A. Bogdanov, Enge Wang, Ali Alavi*, and Ji Chen*, J. Chem. Phys. 154, 164302 (2021)

34. Seeded 2D epitaxy of large-area single-crystal films of the van der Waals semiconductor 2H MoTe2.

      Xiaolong Xu et al., Science 372, 195 (2021)

33. Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries.

      Lifen Wang, Ji Chen, et al., Phys. Rev. Lett. 126, 136001 (2021)

2020

32. The color center singlet state of oxygen vacancies in TiO2.

      Ji Chen*, Nikolay A. Bogdanov, Denis Usvyat, Wei Fang, Angelos Michaelides*, Ali Alavi*, J. Chem. Phys. 153, 204704 (2020)

31. Hydration of NH₄+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics.     

      J. Guo, L. Zhou, A. Zen, A. Michaelides, X. Wu, E-G. Wang, L-M. Xu, and J. Chen*. Phys. Rev. Lett. 125, 106001 (2020)  

30. Synthesis of Honeycomb‐Structured Beryllium Oxide via Graphene Liquid Cells

      L. Wang, et al., Angewandte Chemie International Edition, 59, 15734(2020)

29. Probing the intermolecular coupled vibrations in a water cluster with inelastic electron tunneling spectroscopy

      J. Guo, D-Y. Cao, J. Chen, K. Bian, L-M Xu, En-Ge Wang, Y. Jiang. The Journal of Chemical Physics, (2020)

28. Origins of fast diffusion of water dimers on surfaces.

      W. Fang, J. Chen, P. Pedevilla, X-Z. Li, J. O. Richardson, A. Michaelides. Nature Communications 11, 1689 (2020)

27. Small polarons and the Janus nature of TiO₂ (110).

      J. Chen*, C. Penschke, A. Alavi, A. Michaelides. Phys. Rev. B 101, 115402 (2020)     

26. Atomic imaging of the edge structure and growth of a two-dimensional hexagonal ice.

      R. Ma, et al., Nature, 577, 60 (2020)

2019

25. One-Dimensional Pnictogen Allotropes inside Single-Wall Carbon Nanotubes.

      M. Hart, J. Chen, A. Michaelides, A. Sella, M. S. P. Shaffer and C. G. Salzmann. Inorganic Chemistry, 58, 15216 (2019)  

24. Advances in Atomic Force Microscopy: Weakly Perturbative Imaging of the Interfacial Water.

      D. Cao, Y. Song, J. Peng, R. Ma, J. Guo, J. Chen, X. Li, Y Jiang , E. Wang and L. Xu. Front. Chem. 7:626 (2019) 

23. The quantum nature of hydrogen.

      W. Fang, J. Chen, Y. X. Feng, X. Z. Li and A. Michaelides. Int. Rev. Phys. Chem. 38, 35 (2019) 

2018

22. Sticky when wet.

      J. Chen and A. Michaelides. Nature Chemistry 10, 376 (2018)  

21. One-dimensional Arsenic Allotropes: Polymerization of Yellow Arsenic Inside Single-wall Carbon Nanotubes.

      M. Hart, J. Chen, A. Michaelides, A. Sella, M. S. Shaffer, and C. G. Salzmann. Angew. Chemie.: Int. Ed. 57, 11649 (2018) 

20. Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO2(110).

      C. M. Yim*, J. Chen*, et al. J. Phys. Chem. Lett. 9, 4865−4871 (2018) (* co-first author) 

19. The effect of hydration number on the interfacial transport of sodium ions.

      J. Peng, et al., Nature 557, 701 (2018).  

2017

18. The Collective and Quantum Nature of Proton Transfer in the Cyclic Water Tetramer on NaCl(001).

      Y. Feng, Z. C. Wang, J. Guo, J. Chen, E. G. Wang, Y. Jiang, and X. Z. Li. J. Chem. Phys. 148, 102329 (2017) 

17. Hydrogenation Facilitates Proton Transfer through Two-Dimensional Honeycomb Crystals.

      Y. Feng*, J. Chen*, W. Fang, E. G. Wang, A. Michaelides, X. Z. Li. J. Phys. Chem. Lett. 8, 6009 (2017) 

16. Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals.

      W. Fang, J. O. Richardson, J. Chen, X.-Z. Li, and A. Michaelides. Phys. Rev. Lett. 119, 126001 (2017)

15. Encapsulation and Polymerization of White Phosphorus Inside Single-wall Carbon Nanotubes.

      M. Hart, E. R. White, J. Chen, et al., Angew. Chemie.: Int. Ed. 56, 8144 (2017)

14. Double-layer ice from first principles.

      J. Chen, G. Schusteritsch, C. J. Pickard, C. G. Salzmann, and A. Michaelides.Phys. Rev. B 95, 094121 (2017)

2016

13. Evidence for stable square ice from quantum Monte Carlo.

      J. Chen, A. Zen, J. G. Brandenburg, D. Alfe, and A. Michaelides. Phys. Rev. B 94, 220102(R) (2016) 

12. Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs.

      W. Fang, J. Chen, M. Rossi, Y. X. Feng, X. Z. Li, and A. Michaelides. J. Phys. Chem. Lett. 7, 2125 (2016)

11. Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations.

      G. C. Sosso, J. Chen, S. J. Cox, M. Fitzner, P. Pedevilla, A. Zen, and A. Michaelides. Chem. Rev. 116, 7078-7116 (2016)

10. Nuclear quantum effects of hydrogen bonds probed by tip-enhanced inelastic electron tunneling.

      J. Guo, J-T. Lü, Y. X. Feng, J. Chen, J. B. Peng, Z. Lin, X. Meng, Z. Wang, X-Z. Li, E. G. Wang, and Y. Jiang. Science 352, 321 (2016)

9. 2D ice from first principles: structures and phase transitions.

      J. Chen, G. Schusteritsch, C. J. Pickard, C. G. Salzmann, and A. Michaelides. Phys. Rev. Lett. 116, 025501 (2016)

2015

8. Supercritical phenomenon of hydrogen beyond the liquid–liquid phase transition.

      R. Li, J. Chen, X. Li, E. Wang, and L. Xu. New Journal of Physics 17, 063023 (2015)

7. Nuclear quantum effects on the high pressure melting of dense lithium.

      Y. Feng, J. Chen, D. Alfè, X. Z. Li, and E. G. Wang. J. Chem. Phys. 142, 064506 (2015)

6. Direct visualization of concerted proton tunneling in a water nanocluster.

      X. Meng, J. Guo, J. Peng, J. Chen, Z. Wang, J. R. Shi, X. Z. Li, E. G. Wang, and Y. Jiang. Nature Physics 11, 235 (2015)

2014

5. On the room-temperature phase diagram of high pressure hydrogen: an ab initio molecular dynamics perspective and a diffusion Monte Carlo study.

      J. Chen, X. G. Ren, X. Z. Li, D. Alfe, and E. G. Wang. J. Chem. Phys. 141, 024501 (2014)

4. An unconventional bilayer ice structure on a NaCl (001) film.

      J. Chen*, J. Guo*, X. Meng*, J. Peng, J. Sheng, L. M. Xu, Y. Jiang, X. Z. Li, and E. G. Wang. Nature Communications, 5, 4056 (2014)

3. Real-space imaging of interfacial water with submolecular resolution.

      J. Guo*, X. Z. Meng*, J. Chen*, et al., Nature Materials 13, 184 (2014) (* equal contribution)

2013

2. Quantum simulation of low-temperature metallic liquid hydrogen.

      J. Chen, X. Z. Li, Q. F. Zhang, M. I. J. Probert, C. J. Pickard, R. J. Needs and E.G. Wang. Nature Communications 4, 2064 (2013)

1. Nature of proton transport in a water filled carbon nanotube and in liquid water.

    J. Chen, X. Z. Li, Q. F. Zhang, A. Michaelides and E. G. Wang. Phys. Chem. Chem. Phys. 15, 6344-6349 (2013)