All Stories

  1. Anisotropic and isotropic elasticity and thermal transport in monolayer C24 networks from machine-learning molecular dynamics

    Article • International Journal of Heat and Mass Transfer, June 2026, Elsevier

    Penghua Ying

  2. Accurate Modeling of Interfacial Thermal Transport in van der Waals Heterostructures via Hybrid Machine Learning and Registry-Dependent Potentials

    Article • Journal of Chemical Theory and Computation, April 2026, American Chemical Society (ACS)

    Penghua Ying

  3. Thermal conductivities of monolayer graphene oxide from machine learning molecular dynamics simulations

    Article • The Journal of Chemical Physics, April 2026, American Institute of Physics

    Penghua Ying

  4. Modular hybrid machine learning and physics-based potentials for scalable modeling of Van der Waals heterostructures

    Article • Journal of the Mechanics and Physics of Solids, April 2026, Elsevier

    Penghua Ying

  5. Machine Learning Molecular Dynamics Simulations on Piezopotentials of Hexagonal Boron Nitride/Graphene Lateral Heterostructures: Implications for Flexible Piezoelectric Devices

    Article • ACS Applied Nano Materials, February 2026, American Chemical Society (ACS)

    Penghua Ying

  6. Author Correction: Switching graphitic polytypes in elastically coupled cavities

    Article • Nature Nanotechnology, February 2026, Springer Science + Business Media

    Penghua Ying

  7. Switching graphitic polytypes in elastically coupled cavities

    Article • Nature Nanotechnology, January 2026, Springer Science + Business Media

    Penghua Ying

  8. Probing the ideal limit of interfacial thermal conductance in two-dimensional van der Waals heterostructures

    Article • npj Computational Materials, December 2025, Springer Science + Business Media

    Penghua Ying

  9. AlphaNet: scaling up local-frame-based neural network interatomic potentials

    Article • npj Computational Materials, November 2025, Springer Science + Business Media

    Penghua Ying

  10. NEP-MB-pol: a unified machine-learned framework for fast and accurate prediction of water’s thermodynamic and transport properties

    Article • npj Computational Materials, August 2025, Springer Science + Business Media

    Penghua Ying

  11. GPUMD 4.0: A high‐performance molecular dynamics package for versatile materials simulations with machine‐learned potentials

    Article • Materials Genome Engineering Advances, August 2025, Wiley

    Tapio Ala-Nissila, Penghua Ying

  12. Softening of Vibrational Modes and Anharmonicity Induced Thermal Conductivity Reduction in a‐Si:H at High Temperatures

    Article • Advanced Electronic Materials, May 2025, Wiley

    Penghua Ying

  13. Scaling‐Up of Structural Superlubricity: Challenges and Opportunities

    Article • Advanced Functional Materials, April 2025, Wiley

    Penghua Ying

  14. Chemifriction and Superlubricity: Friends or Foes?

    Article • The Journal of Physical Chemistry Letters, March 2025, American Chemical Society (ACS)

    Penghua Ying

  15. Advances in modeling complex materials: The rise of neuroevolution potentials

    Article • Chemical Physics Reviews, March 2025, American Institute of Physics

    Penghua Ying

  16. Publisher's Note: “Advances in modeling complex materials: The rise of neuroevolution potentials” [Chem. Phys. Rev. 6 , 011310 (2025)]

    Article • Chemical Physics Reviews, March 2025, American Institute of Physics

    Penghua Ying

  17. Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials

    Article • The Journal of Chemical Physics, February 2025, American Institute of Physics

    Penghua Ying

  18. Phonon coherence and minimum thermal conductivity in disordered superlattices

    Article • Physical Review B, February 2025, American Physical Society (APS)

    Penghua Ying

  19. General-purpose machine-learned potential for 16 elemental metals and their alloys

    Article • Nature Communications, November 2024, Springer Science + Business Media

    Tapio Ala-Nissila, Penghua Ying

  20. Plasticity of Metal–Organic Framework Crystals: Thermally Activated Collapse of Nanopores

    Article • The Journal of Physical Chemistry Letters, August 2024, American Chemical Society (ACS)

    Penghua Ying

  21. Superlubric Graphullerene

    Article • Nano Letters, August 2024, American Chemical Society (ACS)

    Penghua Ying

  22. Correcting force error-induced underestimation of lattice thermal conductivity in machine learning molecular dynamics

    Article • The Journal of Chemical Physics, July 2024, American Institute of Physics

    Penghua Ying

  23. Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials

    Article • Journal of Applied Physics, April 2024, American Institute of Physics

    Penghua Ying

  24. Effect of Interlayer Bonding on Superlubric Sliding of Graphene Contacts: A Machine-Learning Potential Study

    Article • ACS Nano, March 2024, American Chemical Society (ACS)

    Penghua Ying

  25. Combining linear-scaling quantum transport and machine-learning molecular dynamics to study thermal and electronic transports in complex materials

    Article • Journal of Physics Condensed Matter, March 2024, Institute of Physics Publishing

    Penghua Ying

  26. Erratum: Combining the D3 dispersion correction with the neuroevolution machine-learned potential (2024 J. Phys.: Condens. Matter  36 125901)

    Article • Journal of Physics Condensed Matter, March 2024, Institute of Physics Publishing

    Penghua Ying

  27. Dissimilar thermal transport properties in κ-Ga2O3 and β-Ga2O3 revealed by homogeneous nonequilibrium molecular dynamics simulations using machine-learned potentials

    Article • Journal of Applied Physics, February 2024, American Institute of Physics

    Penghua Ying

  28. Anomalous strain-dependent thermal conductivity in the metal-organic framework HKUST-1

    Article • Physical Review B, January 2024, American Physical Society (APS)

    Penghua Ying

  29. The thermoelastic properties of monolayer covalent organic frameworks studied by machine-learning molecular dynamics

    Article • Nanoscale, January 2024, Royal Society of Chemistry

    Penghua Ying

  30. Combining the D3 dispersion correction with the neuroevolution machine-learned potential

    Article • Journal of Physics Condensed Matter, December 2023, Institute of Physics Publishing

    Penghua Ying

  31. Mechanisms of temperature-dependent thermal transport in amorphous silica from machine-learning molecular dynamics

    Article • November 2023, American Physical Society (APS)

    Penghua Ying

  32. Sub-Micrometer Phonon Mean Free Paths in Metal–Organic Frameworks Revealed by Machine Learning Molecular Dynamics Simulations

    Article • ACS Applied Materials & Interfaces, July 2023, American Chemical Society (ACS)

    Penghua Ying

  33. Anisotropic and high thermal conductivity in monolayer quasi-hexagonal fullerene: A comparative study against bulk phase fullerene

    Article • International Journal of Heat and Mass Transfer, June 2023, Elsevier

    Penghua Ying

  34. Accurate prediction of heat conductivity of water by a neuroevolution potential

    Article • The Journal of Chemical Physics, May 2023, American Institute of Physics

    Penghua Ying

  35. Variable thermal transport in black, blue, and violet phosphorene from extensive atomistic simulations with a neuroevolution potential

    Article • International Journal of Heat and Mass Transfer, March 2023, Elsevier

    Tapio Ala-Nissila, Penghua Ying

  36. Dual effects of hetero-interfaces on phonon thermal transport across graphene/C3N lateral superlattices

    Article • International Journal of Heat and Mass Transfer, February 2023, Elsevier

    Penghua Ying

  37. Atomistic insights into the mechanical anisotropy and fragility of monolayer fullerene networks using quantum mechanical calculations and machine-learning molecular dynamics simulations

    Article • Extreme Mechanics Letters, January 2023, Elsevier

    Penghua Ying

  38. Modeling of load responses and aging of high strength fibers considering UV-radiation

    Article • Composites Science and Technology, January 2023, Elsevier

    Penghua Ying

  39. Mechanical and thermal properties of graphyne-coated carbon nanotubes: a molecular dynamics simulation on one-dimensional all-carbon van der Waals heterostructures

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Penghua Ying

  40. GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations

    Article • The Journal of Chemical Physics, September 2022, American Institute of Physics

    Tapio Ala-Nissila, Penghua Ying

  41. Atomistic insights into the mechanical anisotropy and fragility of monolayer fullerene networks using quantum mechanical calculations and machine-learning molecular dynamics simulations

    Article • September 2022, American Chemical Society (ACS)

    Penghua Ying

  42. Anisotropic mechanical properties of monolayer fullerene network: An interplay between two types of interfullerene bonds

    Article • July 2022, American Chemical Society (ACS)

    Penghua Ying

  43. Tension-Induced Phase Transformation and Anomalous Poisson Effect in Violet Phosphorene

    Article • March 2022, American Chemical Society (ACS)

    Penghua Ying

  44. Thermal transport in planar sp2-hybridized carbon allotropes: A comparative study of biphenylene network,...

    Article • International Journal of Heat and Mass Transfer, February 2022, Elsevier

    Penghua Ying

  45. Delamination of MoS2/SiO2 interfaces under nanoindentation

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Penghua Ying

  46. Thermal transport in planar sp2-hybridized carbon allotropes: A comparative study of biphenylene network, pentaheptite and graphene

    Article • October 2021, Cambridge University Press

    Penghua Ying

  47. Thermal transport in planar sp2-hybridized carbon allotropes: A comparative study of biphenylene network, pentaheptite and graphene

    Article • October 2021, American Chemical Society (ACS)

    Penghua Ying

  48. Prediction and optimization of the thermal transport in hybrid carbon-boron nitride honeycombs using machine learning

    Article • Carbon, October 2021, Elsevier

    Penghua Ying

  49. Thermal transport in planar sp2-hybridized carbon allotropes: A comparative study of biphenylene network, pentaheptite and graphene

    Article • July 2021, American Chemical Society (ACS)

    Penghua Ying

  50. Thermal transport in planar sp2-hybridized carbon allotropes: A comparative study of biphenylene network, pentaheptite and graphene

    Article • July 2021, Cambridge University Press

    Penghua Ying

  51. Effect of Phase Transition on the Thermal Transport in Isoreticular DUT Materials

    Article • June 2021, American Chemical Society (ACS)

    Penghua Ying

  52. Effect of Phase Transition on the Thermal Transport in Isoreticular DUT Materials

    Article • June 2021, American Chemical Society (ACS)

    Penghua Ying

  53. Abnormal Effect of Phase Transition on Thermal Transport in Soft Porous Crystals

    Article • March 2021, American Chemical Society (ACS)

    Penghua Ying

  54. Abnormal Effect of Phase Transition on Thermal Transport in Soft Porous Crystals

    Article • March 2021, American Chemical Society (ACS)

    Penghua Ying

  55. Effects of cell defects on the mechanical and thermal properties of carbon honeycombs

    Article • Computational Materials Science, February 2021, Elsevier

    Penghua Ying

  56. Pressure-induced phase transition of isoreticular MOFs: Mechanical instability due to ligand buckling

    Article • Microporous and Mesoporous Materials, January 2021, Elsevier

    Penghua Ying

  57. Thermal Transport in One-Dimensional Van Der Waals Heterostructures: Effects of Coating Layers on the Thermal Conductivity of Carbon Nanotubes

    Article • October 2020, American Chemical Society (ACS)

    Penghua Ying

  58. Mechanical behaviors of MoS nanowires under tension from molecular dynamics simulations

    Article • Computational Materials Science, June 2020, Elsevier

    Penghua Ying

  59. Impacts of Functional Group Substitution and Pressure on the Thermal Conductivity of ZIF-8

    Article • The Journal of Physical Chemistry C, February 2020, American Chemical Society (ACS)

    Penghua Ying

  60. Effects of interlayer interactions on the nanoindentation response of freely suspended multilayer gallium telluride

    Article • Nanotechnology, January 2020, Institute of Physics Publishing

    Penghua Ying

  61. Mechanical properties of monolayer ternary transitional metal dichalogenides MoS2xTe2(1 − x): A molecular dynamics study

    Article • Journal of Applied Physics, December 2019, American Institute of Physics

    Penghua Ying

  62. Study on collapse controlling of single-wall carbon nanotubes by helium storage

    Article • Computational Materials Science, June 2019, Elsevier

    Penghua Ying