69. Xu, R.G., Zhang, G.N., Xiang, Y., Garcia, J., and Leng, Y.S., "Will Polycrystalline Platinum Tip Sliding on a Gold (111) Surface Produce regular stick–slip friction?" Langmuir 38, 6808-6816 (2022)

68. Xu, R.G., Xiang, Y., Zhang, G.N., Rao, Q., and Leng, Y.S., "Nucleation of Frank Dislocation during the Squeeze-Out Process in Boundary Lubrication: A Molecular Dynamics Study," Materials, 15(3), 997 (2022)

67. Pandey, S., Xiang, Y., Friedrich, D., Leng, Y.S., and Mao, H.B. "Direct Measurement of Intermolecular Mechanical Force for Nonspecific Interactions between Small Molecules," J. Phys. Chem. Letters, 46, 11316-11322 (2022)

66. Xiang, Y., Xu, R.G., and Leng, Y.S., "How alginate monomers contribute to organic fouling on polyamide membrane surfaces?," J. Membrane Science, 643, 120078 (2022)

65. Pandey, S., Xiang, Y., Kankanamalage, D., Jayawickramarajah, J., Leng, Y.S., and Mao, H.B. "Measurement of Single-Molecule Forces in Cholesterol and Cyclodextrin Host-Guest Complexes," J. Phys. Chem. B, 40, 11112-11121 (2021)

64. Xu, R.G., Song, H.X., Leng, Y.S., and Papanikolaou, S., "A Molecular Dynamics Simulations Study of the Influence of Prestrain on the Pop-In Behavior and Indentation Size Effect in Cu Single Crystals," Materials, 14(18), 5220 (2021)

63. Xu, R.G., Rao, Q., Xiang, Y., Bian, M. T., and Leng, Y.S., "Computational Simulations of Nanoconfined Argon Film through Adsorption-Desorption in a Uniform Slit Pore," Coatings, 11(2), 177 (2021)

62. Jnawali, G., Xiang, Y., Linser, S., Shojaei, I., Wang, R., Qiu, G., Lian, C., Wong, B.M., Wu, W.Z., Ye, P.D., Leng, Y.S., Jackson, H.E., and Smith, L.M., "Ultrafast photoinduced band splitting and carrier dynamics in chiral tellurium nanosheets," Nature Communications, 11, 3991 (2020)

61. Xiang, Y., Xu, R.G., Leng, Y.S., "Molecular Understanding of Ion Effect on Polyzwitterion Conformation in an Aqueous Environment," Langmuir, 36, 7648-7657 (2020)

60. Xu, R.G., Xiang, Y., Papanikolaou, S., and Leng, Y.S., "On the shear dilation of polycrystalline lubricant films in boundary lubricated contacts," J. Chem. Phys., 152, 104708 (2020)

59. Leng, Y.S. and Xiang, Y., "Driven Dynamics of Long-Time Bond-Breaking Events," Langmuir, 35, 16961-16968 (2019)

58. Xiang, Y., Gao, S.J., Xu, R.G., Wu, W.Z., and Leng, Y.S., "Phase transition in two-dimensional tellurene under mechanical strain modulation," Nano Energy, 58, 202-210 (2019)

57. Zhang, Y., Leng, Y. S., Willatzen, M., and Huang, B.L., "Theory of piezotronics and piezo-phototronics," MRS Bulletin, 43, 928-935 (2018)

56. Xu, R.G., Chen, Z.T., Keidar, M., and Leng, Y. S., "The impact of radicals in cold atmospheric plasma on the structural modification of gap junction: A reactive molecular dynamics study," International Journal of Smart and Nano Materials, 10, 144-155 (2019)

55. Xu, R.G., Xiang, Y., Rao, Q., and Leng, Y. S., "On the asymptotic expressions of critical energy barrier in Prandtl-Tomlinson model," International Journal of Smart and Nano Materials, 10, 107-115 (2019)

54. Xu, R.G. and Leng, Y. S., "Squeezing and stick-slip friction behaviors of lubricants in boundary lubrication," Proceedings of the National Academy of Sciences, 115, 6560-6565 (2018)

53. Tan, D., Xiang, Y., Leng, Y. G., and Leng, Y. S., "On the metal/ZnO contacts in a sliding-bending piezoelectric nanogenerator," Nano Energy, 50, 291-297 (2018)

52. Xiang, Y., Xu, R.G., and Leng, Y. S., "Molecular Simulations of Hydration Behavior of Zwitterion Brush Array and Its Antifouling Property in an Aqueous Environment," Langmuir, 34, 2245-2257 (2018)

51. Xu, R. G., Xiang, Y., and Leng, Y. S., "Computational Simulations of Solvation Force and Squeeze Out of Dodecane Chain Molecules in an Atomic Force Microscope," J. Chem. Phys., 147, 054705 (2017)

50. Tan, D., Xiang, Y., and Leng, Y. S., "Molecular Simulation Study of Piezoelectric Potential Distribution in a ZnO Nanowire under Mechanical Bending," MRS Advances, 2, 3433-3439 (2017)

49. Rao, Q. and Leng, Y. S., "Effect of Layer Charge on CO2 and H2O Intercalations in Swelling Clays," Langmuir, 32, 11366-11374 (2016)

48. Xiang, Y., Xu, R.G., and Leng, Y. S., "Molecular Dynamics Simulations on a Poly(ethylene glycol) Grafted Polyamide Membrane and Its Interactions with a Calcium Alginates Gel," Langmuir, 32, 4424-4433 (2016)

47. Xu, R. G. and Leng, Y. S., "Contact Stiffness and Damping of Liquid Films in Dynamic Atomic Force Microscope," J. Chem. Phys., 144, 154702 (2016)

46. Rao, Q. and Leng, Y. S., "Molecular Understanding of CO2 and H2O in a Montmorillonite Clay Interlayer under CO2 Geological Sequestration Conditions," J. Phys. Chem. C . 120, 2642-2654 (2016)

45. Wang, H. C. and Leng, Y. S., " Gold/Benzenedithiolate/Gold Molecular Junction: A Driven Dynamics Simulation on Structural Evolution and Breaking Force under Pulling," J. Phys. Chem. C, 119, 15216 (2015)

44. Rao, Q. and Leng, Y. S., "Methane aqueous fluids in montmorillonite clay interlayer under near-surface geological conditions: A grand canonical Monte Carlo and molecular dynamics simulation study," J. Phys. Chem. B, 118, 10956 (2014)

43. Xu, R. G. and Leng, Y. S., "Solvation force simulations in atomic force microscopy," J. Chem. Phys., 140, 214702 (2014)

42. Xiang, Y., Liu, Y. L., Mi, B. X., and Leng, Y. S., "Molecular dynamics simulations of polyamide membrane, calcium alginate gel, and their interactions in aqueous solution," Langmuir, 30, 9098 (2014)

41. Wang, H. C., Zaghloul, M., Mi, B. X., Leng, Y. S., and Silver, J., "Development and Evaluation of Nanotechnology Courses at The George Washington University," Journal of Nano Education 5, 1 (2013)

40. Leng, Y. S., Xiang, Y., Lei, Y. J., and Rao, Q., "A comparative study by the grand canonical Monte Carlo and molecular dynamics simulations on the squeezing behavior of nanometers confined liquid films," J. Chem. Phys., 139, 074704 (2013)

39. Xiang, Y., Liu, Y. L., Mi, B. X., and Leng, Y. S., "Hydrated polyamide membrane and its interaction with alginate: A molecular dynamics study," Langmuir, 29, 11600 (2013)

38. Rao, Q., Xiang, Y., and Leng, Y. S., "Molecular simulations on the structure and dynamics of water-methane fluids between Na-Montmorillonite clay surfaces at elevated temperature and pressure," J. Phys. Chem. C, 117, 14061 (2013)

37. Leng, Y. S., "Hydration force between mica surfaces in aqueous KCl electrolyte solution," Langmuir 28, 5339 (2012)

36. Lei, Y. J. and Leng, Y. S.,"Hydrophobic drying and hysteresis at different length scales by molecular dynamics simulations," Langmuir 28, 3152 (2012)

35. Wang, H. C. and Leng, Y. S., "Molecular dynamics simulations of the stable structures of single atomic contacts in gold nanojunctions," Phys. Rev. B 84, 245422 (2011)

34. Lei, Y. J. and Leng, Y. S., "Slick-slip Friction and Energy Dissipation in Boundary Lubrication," Phys. Rev. Lett. 107, 147801 (2011)

33. Lei, Y. J. and Leng, Y. S., "Molecular dynamics simulations on the phase transition of simple nonpolar fluids under nanometer confinement," Proceedings of the Institution of Mechanical Engineers, Part N, Journal of Nanoengineering and Nanosystems 224, 69 (2011)

32. Lei, Y. J. and Leng, Y. S., "Force oscillation and phase transition of simple fluids under confinement," Phys. Rev. E 82, 040501 (Rapid Communications) (2010)

31. Pu, Q., Leng, Y. S., Zhao, X. C., and Cummings, P. T., "Molecular simulation studies on the elongation of gold nanowires in benzenedithiol," J. Phys. Chem. C 114, 10365 (2010)

30. Leng, Y. S., Lei, Y. J., and Cummings, P. T., "Comparative studies on the structure and diffusion dynamics of aqueous and nonpolar liquid films under nanometers confinement" Modeling Simul. Mater. Sci. Eng. 18, 034007 (2010)

29. Xu, D. Y., Leng, Y. S., Li, D. Y., and Chen, Y. F., "Water structures near charged (100) and (111) silicon surfaces," Appl. Phys. Lett. 94, 201901 (2009)

28. Pu, Q., Leng, Y. S., Cummings, P. T, "Rate-dependent energy release mechanism of gold nanowires under elongation," J. Am. Chem. Soc. 130, 17907 (2008)

27. Leng, Y. S., "Hydration force and dynamic squeeze out of hydration water under subnanometer confinement," Journal of Physics: Condensed Matter 20, 354017(2008)

26. Pu, Q., Leng, Y. S., Zhao, X. C., and Cummings, P. T., "Molecular simulations of stretching gold nanowires in solvents," Nanotechnology 18, 424007 (2007)

25. Xu, D. Y., Li, D. Y., Leng, Y. S., and Chen, Y. F., "Molecular dynamics simulations of ion distribution in nanochannels," Molecular Simulation 33, 965 (2007)

24. Leng, Y. S., Dyer, P. J., Krsti?, P. S., Harrison, R. J., and Cummings, P. T., "Calibration of chemical bonding between benzenedithiolate and gold: the effects of geometry and size of gold clusters," Mol. Phys. 105, 293 (2007)

23. Pu, Q., Leng, Y. S., Tsetseris, L., Park, H. S., Pantelides, S. T., and Cummings, P. T., "Molecular dynamics simulations of stretched gold nanowires - the relative utility of different semiempirical potentials," J. Chem. Phys. 126,144707 (2007)

22. Leng, Y. S. and Cummings, P. T., "Shear dynamics of hydration layers," J. Chem. Phys. 125, 104701 (2006)

21. Leng, Y. S. and Cummings, P. T., "Erratum: Hydration structure of water confined between mica surfaces," J. Chem. Phys. 124, 219907 (2006)

20. Leng, Y. S. and Cummings, P. T., "Hydration structure of water confined between mica surfaces," J. Chem. Phys. 124, 74711 (2006)

19. Zhou, J., Zhang, L. Z., Leng, Y. S., et al., "Unbinding of the streptavidin-biotin complex by atomic force microscopy: A hybrid simulation study," J. Chem. Phys. 125, 104905 (2006)

18. Zhao, X. C., Leng, Y. S., and Cummings, P. T., "Self-assembly of 1,4-Benzenedithiolate- Tetrahydrofuran on Gold Surface: A Monte Carlo Simulation Study," Langmuir 22, 4116 (2006)

17. Leng, Y. G, Leng, Y. S., Wang, T. Y., and Guo, Y., "Numerical analysis and engineering application of large parameter stochastic resonance," Journal of Sound and Vibration 292, 788 (2006)

16. Leng, Y. S., Krstic, P. S., Wells, J. C., Cummings, P. T., and Dean, D. J., "Interaction between benzenedithiolate and gold: Classical force field for chemical bonding," J. Chem. Phys. 122, 244721 (2005)

15. Leng, Y. S. and Cummings, P. T., "Fluidity of hydration layers nanoconfined between mica surfaces," Phys. Rev. Lett. 94, 026101 (2005)

14. Leng, Y. S., Keffer, D. J. and Cummings, P. T., "Structure and dynamics of a benzene-dithiol monolayer on a Au (111) surface," J. Phys. Chem. B 107, 11940 (2003)

13. Krsti?, P. S., Dean, D. J., Zhang, X. G., Keffer, D., Leng, Y. S., Cummings, P. T., and Wells, J. C., "Computational chemistry for molecular electronics," Computational Materials Science 28, 321 (2003)

12. Zhang, L. Z., Leng, Y. S., and Jiang, S., "Tip-based hybrid simulation study of frictional properties of self-assembled monolayers: effects of chain length, terminal group, scan direction, and scan velocity," Langmuir 19, 9742 (2003)

11. Leng, Y. S. and Jiang, S., "Dynamic simulations of adhesion and friction in chemical force microscopy," J. Am. Chem. Soc. 124, 11764 (2002)

10. Leng, Y. S. and Jiang, S., "Dissipative process in atomic force microscopy," Phys. Rev. B 64, 115415 (2001)

9. Leng, Y. S. and Jiang, S., "Spanning time scales in dynamic simulations of atomic-scale friction," Tribology Letters 11, 111 (2001)

8. Leng, Y. S. and Jiang, S., "Slow dynamics in atomic force microscopy," Phys. Rev. B 63, 193406 (2001)

7. Wang, H, Hu, Y. Z., Zou K, Leng, Y. S., "Nano-tribology through molecular dynamics simulations," Science in China Series A-Mathematics, Physics& Astronomy 44, 1049 (2001)

6. Leng, Y. S. and Jiang, S., "Atomic indentation and friction of self-assembled monolayers by hybrid molecular simulations," J. Chem. Phys. 113, 8800 (2000)

5. Leng, Y. S., Yang, G. P., Hu, Y. Z., et al., "Computer experiments on nano-indentation: A molecular dynamics approach to the elasto-plastic contact of metal copper," Journal of Materials Science 35, 2061 (2000)

4. Leng, Y. S., Hu, Y. Z., and Zheng, L. Q., "Adhesion of smoothly flat-ended wedges," Proc. R. Soc. Lond. A 456, 185 (2000)

3. Leng, Y. S., Hu, Y. Z., and Zheng, L. Q., "Adhesive contact of flat-ended wedges: Theory and computer experiments," Trans. ASME Journal of Tribology 121, 128 (1999)

2. Zou, K, Leng, Y. S., Li, Z. J., et al., "Surface force apparatus and its application to research of the surface contact," Chinese Science Bulletin 44, 992 (1999)

1. Leng, Y. S., Yang, G. P., Huang, Y. and Zheng, L. Q., "The characteristics of elastically contacting ideal rough surfaces," Trans. ASME Journal of Tribology 118, 90 (1996)