Yunsung Lim

1, Gwanak-ro, Gwanak-gu

Seoul, Republic Korea 08826

I am a Postdoctoral research fellow of Research Institute of Advanced Materials (RIAM) @ Seoul National University (SNU). My research focuses on computationally modeling materials chemistry to uncover mechanisms and structure–property relationships. To achieve this, I integrate conventional computational simulation methods (e.g. Density Functional Theory, Molecular Dynamics, and Grand Canonical Monte Carlo simulations) with machine learning.

During PhD period, my work has primarily centered on porous materials, particularly metal-organic frameworks (MOFs). Among their many applications, I focus on leveraging MOFs’ unique advantages as adsorbents. Through high-throughput virtual screening and machine learning, I aim to accelerate the design of MOFs for gas storage and separation. Additionally, I am interested in improving simulation accuracy with the aid of machine learning force field, contributing to more reliable and efficient material design.

selected publications

Tuning Pore Chemistry of Metal–Organic Frameworks Using Anionic Pillars for Humid-Tolerant CO2 Capture

Yunsung Lim, Woohyun Jeong, Howoun Jung, and 4 more authors

Chemistry of Materials, 2025

Bib

@article{lim2025tuning,
  title = {Tuning Pore Chemistry of Metal--Organic Frameworks Using Anionic Pillars for Humid-Tolerant CO2 Capture},
  author = {Lim, Yunsung and Jeong, Woohyun and Jung, Howoun and Choi, Hye Leen and Bae, Tae-Hyun and Lee, Jay H and Kim, Jihan},
  journal = {Chemistry of Materials},
  year = {2025},
  publisher = {ACS Publications},
}

Accelerating CO2 direct air capture screening for metal-organic frameworks with a transferable machine learning force field

Yunsung Lim, Hyunsoo Park, Aron Walsh, and 1 more author

Matter, Jun 2025

DOI Bib

@article{Lim2025Accelerating,
  author = {Lim, Yunsung and Park, Hyunsoo and Walsh, Aron and Kim, Jihan},
  journal = {Matter},
  doi = {10.1016/j.matt.2025.102203},
  issn = {2590-2385},
  year = {2025},
  month = jun,
  pages = {102203},
  publisher = {Elsevier BV},
  title = {Accelerating {CO2} direct air capture screening for metal-organic frameworks with a transferable machine learning force field},
  url = {http://dx.doi.org/10.1016/j.matt.2025.102203},
}

Data-Driven Design of Flexible Metal–Organic Frameworks for Gas Storage

Yunsung Lim, Baekjun Kim, and Jihan Kim

Chemistry of Materials, May 2024

DOI Bib

@article{Lim2024Data,
  journal = {Chemistry of Materials},
  doi = {10.1021/acs.chemmater.4c00398},
  issn = {0897-4756},
  number = {11},
  language = {en},
  publisher = {American Chemical Society (ACS)},
  title = {Data-Driven Design of Flexible Metal–Organic Frameworks for Gas Storage},
  url = {http://dx.doi.org/10.1021/acs.chemmater.4c00398},
  volume = {36},
  author = {Lim, Yunsung and Kim, Baekjun and Kim, Jihan},
  pages = {5465--5473},
  date = {2024-05-22},
  year = {2024},
  month = may,
  day = {22},
}

Breathable MOFs Layer on Atomically Grown 2D SnS2 for Stable and Selective Surface Activation

Gwang Su Kim, Yunsung Lim, Joonchul Shin, and 8 more authors

Advanced Science, Apr 2023

DOI Bib

@article{Kim2023Breathable,
  journal = {Advanced Science},
  doi = {10.1002/advs.202301002},
  issn = {2198-3844},
  number = {17},
  language = {en},
  publisher = {Wiley},
  title = {Breathable MOFs Layer on Atomically Grown 2D SnS2 for Stable and Selective Surface Activation},
  url = {http://dx.doi.org/10.1002/advs.202301002},
  volume = {10},
  author = {Kim, Gwang Su and Lim, Yunsung and Shin, Joonchul and Yim, Jaegyun and Hur, Sunghoon and Song, Hyun‐Cheol and Baek, Seung‐Hyub and Kim, Seong Keun and Kim, Jihan and Kang, Chong‐Yun and Jang, Ji‐Soo},
  date = {2023-04-21},
  year = {2023},
  month = apr,
  day = {21},
}

Finely tuned inverse design of metal–organic frameworks with user-desired Xe/Kr selectivity

Yunsung Lim, Junkil Park, Sangwon Lee, and 1 more author

Journal of Materials Chemistry A, Apr 2021

DOI Bib

@article{Lim2021Finely,
  journal = {Journal of Materials Chemistry A},
  doi = {10.1039/d1ta03129e},
  issn = {2050-7488},
  number = {37},
  language = {en},
  publisher = {Royal Society of Chemistry (RSC)},
  title = {Finely tuned inverse design of metal–organic frameworks with user-desired Xe/Kr selectivity},
  url = {http://dx.doi.org/10.1039/D1TA03129E},
  volume = {9},
  author = {Lim, Yunsung and Park, Junkil and Lee, Sangwon and Kim, Jihan},
  pages = {21175--21183},
  date = {2021},
  year = {2021},
}