Publications

2025

  1. The Intricacies of Computational Electrochemistry
    Nitish Govindarajan, Georg Kastlunger, Joseph A. Gauthier, and 20 more authors
    ACS Energy Letters, Sep 2025
  2. Observation of dendrite formation at Li metal-electrolyte interface by a machine-learning enhanced constant potential framework
    Taiping Hu, Haichao Huang, Guobing Zhou, and 8 more authors
    Nature Communications, Aug 2025
  3. pH-dependent formation potential of OH∗ on Pt(111): Double layer effect on water dissociation
    Xue Wang, Jiaxin Zhu, Yongbo Kuang, and 2 more authors
    Nano Materials Science, Aug 2025
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    Machine Learning Potential for Electrochemical Interfaces with Hybrid Representation of Dielectric Response
    Jia-Xin Zhu, and Jun Cheng
    Physical Review Letters, Jul 2025
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  5. An artificial intelligence accelerated ab initio molecular dynamics dataset for electrochemical interfaces
    Yong-Bin Zhuang, Chang Liu, Jia-Xin Zhu, and 13 more authors
    Scientific Data, Jun 2025
  6. DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials
    Jinzhe Zeng, Duo Zhang, Anyang Peng, and 44 more authors
    Journal of Chemical Theory and Computation, May 2025
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    Dielectric profile at the Pt(111)/water interface
    Jia-Xin Zhu, Jun Cheng, and Katharina Doblhoff-Dier
    The Journal of Chemical Physics, Jan 2025
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  8. Efficient parametrization and deployment of constant potential models based on automatic differentiation: application for simulating heterogeneous M–N–C catalytic electrodes
    Haichao Huang, Taiping Hu, Jiaxin Zhu, and 2 more authors
    Physical Chemistry Chemical Physics, Jan 2025
  9. Spatial correlation of desorption events accelerates water exchange dynamics at Pt/water interfaces
    Fei-Teng Wang, Jia-Xin Zhu, Chang Liu, and 3 more authors
    Chemical Science, Jan 2025
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2023

  1. DeePMD-kit v2: A software package for deep potential models
    Jinzhe Zeng, Duo Zhang, Denghui Lu, and 44 more authors
    The Journal of Chemical Physics, Aug 2023
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2022

  1. Non-contact biomimetic mechanism for selective hydrogenation of nitroaromatics on heterogeneous metal nanocatalysts
    Wenting Zhou, Laiyang Li, Ruixuan Qin, and 9 more authors
    Science China Chemistry, Apr 2022
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  2. Recent progress on multiscale modeling of electrochemistry
    Xiao‐Hui Yang, Yong‐Bin Zhuang, Jia‐Xin Zhu, and 2 more authors
    WIREs Computational Molecular Science, Jan 2022
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2021

  1. images_large_jp1c04895_0010.jpeg
    Effects of Adsorbed OH on Pt(100)/Water Interfacial Structures and Potential
    Jia-Xin Zhu, Jia-Bo Le, Marc T. M. Koper, and 2 more authors
    The Journal of Physical Chemistry C, Oct 2021
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  2. Linear Correlation between Water Adsorption Energies and Volta Potential Differences for Metal/water Interfaces
    Xiang-Ying Li, Ao Chen, Xiao-Hui Yang, and 3 more authors
    The Journal of Physical Chemistry Letters, Aug 2021
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