KyuJung Jun

Affiliations. Postdoc at MIT DMSE, Ph.D. UC Berkeley (2024)

ecs_portrait_v4.png

MIT Bldg. 13, 5041

Cambridge, MA 02139

Welcome! 👋

I am a postdoc at MIT, DMSE, working with Prof. Rafael Gómez-Bombarelli. I received my Ph.D. from Department of Materials Science and Engineering, University of California, Berkeley, advised by Professor Gerbrand Ceder. I obtained my Bachelor’s degree in 2018 from Seoul National University, S. Korea (Major: Nuclear engineering, Minor: Materials Science and Engineering).

My research focuses on the computational discovery and mechanistic understanding of fast Li-ion conductors across diverse chemical spaces, including inorganic crystals, polymers, and molecular systems, for electrochemical energy storage. I leverage quantum mechanical and classical models, machine learning-accelerated simulations, trajectory analysis algorithms, and thermodynamics to uncover design principles that enable safer and more efficient energy storage devices.

I am particularly excited about harnessing machine learning-driven simulations to extend the spatiotemporal reach of physical insights and uncover unprecedented physical phenomena that were previously unattainable with expensive quantum mechanical calculations or less-accurate classical models.

news

Mar 26, 2025 I will be attending ACS 2025 Spring at San Diego! At this conference, I will be giving a talk on “Quantifying transport mechanisms in molecular dynamics simulations of electrolytes via event detection algorithms” in Synthesis & Characterization of Novel Liquid Electrolytes for Rechargeable Batteries session on March 26th, 2025.
Feb 13, 2025 Matter article published on Lithium oxychlorides!
Feb 03, 2025 Advanced Energy Materials article published on high-throughput search of sacrificial cathode additives!
Dec 04, 2024 At MRS 2024 Fall in Boston, I am participating in the “Meet the Faculty Candidates” poster session! Feel free to drop by to discuss about my research vision.
Sep 12, 2024 Nature Reviews Materials article published on Li diffusion mechanisms!

selected publications

  1. Diffusion mechanisms of fast lithium-ion conductors
    KyuJung Jun, Yu Chen, Grace Wei, Xiaochen Yang, and Gerbrand Ceder
    Nature Reviews Materials, 2024
  2. The nonexistence of a paddlewheel effect in superionic conductors
    KyuJung Jun, Byungju Lee, Ronald L. Kam, and Gerbrand Ceder
    Proceedings of the National Academy of Sciences, 2024
  3. Understanding the Irreversible Reaction Pathway of the Sacrificial Cathode Additive Li6CoO4
    KyuJung Jun, Lori Kaufman, Wangmo Jung, Byungchun Park, Chiho Jo, Taegu Yoo, Donghun Lee, Byungju Lee, Bryan D. McCloskey, Haegyeom Kim, and Gerbrand Ceder
    Advanced Energy Materials, 2023
  4. CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling
    Bowen Deng, Peichen Zhong, KyuJung Jun, Janosh Riebesell, Kevin Han, Christopher J. Bartel, and Gerbrand Ceder
    Nature Machine Intelligence, 2023
  5. Flow Matching for Accelerated Simulation of Atomic Transport in Materials
    Juno Nam, Sulin Liu, Gavin Winter, KyuJung Jun, Soojung Yang, and Rafael Gómez-Bombarelli
    arXiv, 2024
  6. Lithium superionic conductors with corner-sharing frameworks
    KyuJung Jun, Yingzhi Sun, Yihan Xiao, Yan Zeng, Ryounghee Kim, Haegyeom Kim, Lincoln J. Miara, Dongmin Im, Yan Wang, and Gerbrand Ceder
    Nature Materials, 2022
  7. Lithium Oxide Superionic Conductors Inspired by Garnet and NASICON Structures
    Yihan Xiao†, KyuJung Jun†, Yan Wang, Lincoln J. Miara, Qingsong Tu, and Gerbrand Ceder
    Advanced Energy Materials, 2021