Publications

    ### 2024
  1. Grand canonical generative diffusion model for crystalline phases and grain boundaries
    B Lei, E Chen, H Kwon, T Hsu, B Sadigh, V Lordi, T Frolov, F Zhou
    arXiv preprint arXiv:2408.15601 Read the paper
  2. Synthesis and Characterization of [Ni(H2O)(7-PPh2NArSO3)2](NaBF4) for Light-Driven Quantum Dot-Catalyst Hydrogen Evolution
    F Flinkingshelt, S Click, H Kwon, J Ziller, TA Pham, T Ogitsu, G Dukovic, J Yang
    Energy & Fuels, Accepted
  3. Spectroscopy-Guided Discovery of Three-Dimensional Structures of Disordered Materials with Diffusion Models
    H Kwon1, T Hsu1, W Sun, W Jeong, F Aydin, J Chapman, X Chen, ...
    1 Equal contribution
    Machine Learning: Science & Technology 5, 045037 Read the paper Featured in LLNL Newsline
  4. Confinement Effects on Proton Transfer in TiO2 Nanopores from Machine Learning Potential Molecular Dynamics Simulations
    H Kwon, MF Calegari Andrade, S Ardo, DV Esposito, TA Pham, T Ogitsu
    ACS Applied Materials & Interfaces 16 (24) 31687–31695 Read the paper
    Featured in LLNL Newsline Featured in DOE Newsline
    5. ### 2023
  5. Harnessing Neural Networks for Elucidating X-ray Absorption Structure–Spectrum Relationships in Amorphous Carbon
    H Kwon, W Sun, T Hsu, W Jeong, F Aydin, S Sharma, F Meng, ...
    The Journal of Physical Chemistry C 127 (33), 16473-16484 Read the paper
  6. Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations
    H Kwon, A Kumar, M Del Ben, BM Wong
    The Journal of Physical Chemistry B 127 (26), 5755-5763 Read the paper
  7. Bromonium-Mediated Electrochemical Synthesis of 3-Pyridinol from Biomass-Derived Furfurylamine
    K Yan, H Kwon, M Huddleston, D Jiang, Y Sun
    The Journal of Physical Chemistry C 127 (21), 10107-10113 Read the paper
    8. ### 2022
  8. Tuning Metal–Dihydrogen Interaction in Metal–Organic Frameworks for Hydrogen Storage
    H Kwon, D Jiang
    The Journal of Physical Chemistry Letters 13 (39), 9129-9133 Read the paper
  9. Harnessing semi-supervised machine learning to automatically predict bioactivities of per-and polyfluoroalkyl substances (PFASs)
    H Kwon, ZA Ali, BM Wong
    Environmental Science & Technology Letters 10 (11), 1017-1022 Read the paper
    2023 Environmental Science & Technology Letters Best Paper Award
  10. Predicting Complex Erosion Profiles in Steam Distribution Headers with Convolutional and Recurrent Neural Networks
    SD Yang, ZA Ali, H Kwon, BM Wong
    Industrial & Engineering Chemistry Research 61 (24), 8520-8529 Read the paper
    11. ### 2021
  11. Rerouting Pathways of Solid-State Ammonia Borane Energy Release
    P Biswas, P Ghildiyal, H Kwon, H Wang, Z Alibay, F Xu, Y Wang, ...
    The Journal of Physical Chemistry C 126 (1), 48-57 Read the paper
  12. Nanoarchitectonics of Metal-Free Porous Polyketone as Photocatalytic Assemblies for Artificial Photosynthesis
    S Mondal, NS Powar, R Paul, H Kwon, N Das, BM Wong, SI In, J Mondal
    ACS Applied Materials & Interfaces 14 (1), 771-783 Read the paper
  13. Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations
    SS Yamijala, H Kwon, J Guo, BM Wong
    ACS Applied Materials & Interfaces 13 (11), 13114-13122 Read the paper
    14. ### 2020
  14. Degradation of perfluoroalkyl ether carboxylic acids with hydrated electrons: Structure–reactivity relationships and environmental implications
    MJ Bentel, Y Yu, L Xu, H Kwon, Z Li, BM Wong, Y Men, J Liu
    Environmental Science & Technology 54 (4), 2489-2499 Read the paper
  15. Ab initio metadynamics calculations of dimethylamine for probing p K b variations in bulk vs. surface environments
    S Biswas, H Kwon, KC Barsanti, N Myllys, JN Smith, BM Wong
    Physical Chemistry Chemical Physics 22 (45), 26265-26277 Read the paper
    16. ### 2019
  16. A Machine Learning Approach for Predicting Defluorination of Per-and Polyfluoroalkyl Substances (PFAS) for Their Efficient Treatment and Removal
    A Raza, S Bardhan, L Xu, SS Yamijala, C Lian, H Kwon, BM Wong
    Environmental Science & Technology Letters 6 (10), 624-629 Read the paper
  17. Indirect but Efficient: Laser-Excited Electrons Can Drive Ultrafast Polarization Switching in Ferroelectric Materials
    C Lian, ZA Ali, H Kwon, BM Wong
    *The journal of physical chemistry letters 10 (12), 3402-3407 Read the paper
    18. ### 2018
  18. Photothermally Active Reduced Graphene Oxide/Bacterial Nanocellulose Composites as Biofouling-Resistant Ultrafiltration Membranes**
    Q Jiang, D Ghim, S Cao, S Tadepalli, KK Liu, H Kwon, J Luan, Y Min, ...
    Environmental science & technology 53 (1), 412-421 Read the paper
  19. Analysis of the Anode Reaction of Solid Oxide Electrolyzer Cells with BaZr0.4Ce0.4Y0.2O3-δ Electrolytes and Sm0.5Sr0.5CoO3-δ Anodes
    T Kobayashi, K Kuroda, SW Jeong, H Kwon, C Zhu, H Habazaki, Y Aoki
    Journal of The Electrochemical Society 165 (5), F342 Read the paper
  20. Evaluation of thin film fuel cells with Zr-rich BaZrxCe0.8−xY0.2O3−δ electrolytes (x ≥ 0.4) fabricated by a single-step reactive sintering method
    S Jeong, T Kobayashi, K Kuroda, H Kwon, C Zhu, H Habazaki, Y Aoki
    RSC Advances 8 (46), 26309-26317 Read the paper