Jinuk Moon

PhD Student at Seoul National University.

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jumoon@snu.ac.kr

Seoul National University

I am a passionate researcher dedicated to advancing the field of computational catalysis through innovative machine learning approaches. At the Computational Catalysis and Emerging Materials Laboratory (CCEL) under the guidance of Professor Jeong Woo Han at Seoul National University, I focus on developing novel catalysts and methodologies that bridge the gap between traditional computational methods and modern machine learning techniques.

My research specifically targets the enhancement of density functional theory (DFT) and molecular dynamics (MD) simulations using machine learning algorithms, aiming to overcome the computational limitations of conventional methods and enable more efficient catalyst design and optimization.

Outside of research, I enjoy playing tennis and squash, and spending time with family and friends. I am always open to research discussions and collaborations -- feel free to reach out for a coffee chat!

news

Jul 08, 2026 Our paper using machine learning interatomic potentials to reveal how Ru cluster size reshapes the interfacial water structure governing alkaline hydrogen evolution has been published in Energy & Environmental Science, where I contributed as co-first author.
May 04, 2026 Our paper on oxygen electrode reaction kinetics for reversible solid oxide cells has been published in Nature Energy, featuring large-scale simulations powered by CatBench-selected MLIPs.
Apr 03, 2026 Our paper on angular relational knowledge distillation for accelerating machine learning interatomic potentials has been published in npj Computational Materials.
Nov 18, 2025 Our paper on designing realistic single atom catalysts through machine learning interatomic potentials has been published in ACS Energy Letters.
Nov 17, 2025 I am thrilled to announce that our first-author paper “CatBench framework for benchmarking machine learning interatomic potentials in adsorption energy predictions for heterogeneous catalysis” has been published in Cell Reports Physical Science!

selected publications

  1. kim2026size.jpg
    Jiwon Kim, Jinuk Moon, Kyuri Cho, and 12 more authors
    Energy & Environmental Science, 2026
  2. moon2025catbench.jpg
    Jinuk Moon, Uchan Jeon, Seokhyun Choung, and 1 more author
    Cell Reports Physical Science, Nov 2025
  3. jun2025quantity.jpg
    Hyunwoo Jun, Eunseo Kang, Jinuk Moon, and 9 more authors
    Chem, May 2025
  4. choung2024rise.jpg
    Seokhyun Choung, Wongyu Park, Jinuk Moon, and 1 more author
    Chemical Engineering Journal, Jun 2024