Publications

2026

1. Nuclear quantum effects enhance diffusion in supercooled ammonia through accelerated pyramidal inversion

   Minwoo Kim^†, Hido Woo, Taeyong Park, Ji Woong Yu^*, and Won Bo Lee^*

   arXiv preprint arXiv:2609.38688, 2026
2. Bottom-up design of the operating window for direct urea synthesis from first-principles molecular thermodynamics

   Minwoo Kim^†, Seungtae Kim, Ji Woong Yu^*, and Won Bo Lee^*

   ChemRxiv, 2026

   DOI Bib

   @article{kim2026bottom,
     title = {Bottom-up design of the operating window for direct urea synthesis from first-principles molecular thermodynamics},
     author = {Kim, Minwoo and Kim, Seungtae and Yu, Ji Woong and Lee, Won Bo},
     journal = {ChemRxiv},
     year = {2026},
     publisher = {American Chemical Society (ACS)},
     doi = {10.26434/chemrxiv.15008967/v1}
   }

3. Density diversity in training data governs thermodynamic transferability of machine learning interatomic potentials

   Minwoo Kim^†, Seungtae Kim, Je-Yeon Jung, Min Young Ha^*, and Won Bo Lee^*

   arXiv preprint arXiv:2605.05733, 2026
4. 

   Electrolyte Lubricants for Solid-State Batteries

   Won-Yeong Kim^†, Seokhyeon Ryu^†, Hyobin Lee^†, Minwoo Kim, Jongjun Lee, Kyeong-Seok Oh, Dokyung Kim, Taeryeol Kim, Wonseok Yang, Sun-Phil Han, Tae Woong Lee, Jaejin Lim, Hong-I Kim, Minsang Kang, Seungyeop Choi, Seung-Hyeok Kim, Rhokyun Kwak, Young Joo Lee, Won Bo Lee^*, Yong Min Lee^*, and Sang-Young Lee^*

   Journal of the American Chemical Society, 2026

   DOI Bib

   @article{kim2026electrolyte,
     title = {Electrolyte Lubricants for Solid-State Batteries},
     author = {Kim, Won-Yeong and Ryu, Seokhyeon and Lee, Hyobin and Kim, Minwoo and Lee, Jongjun and Oh, Kyeong-Seok and Kim, Dokyung and Kim, Taeryeol and Yang, Wonseok and Han, Sun-Phil and Lee, Tae Woong and Lim, Jaejin and Kim, Hong-I and Kang, Minsang and Choi, Seungyeop and Kim, Seung-Hyeok and Kwak, Rhokyun and Lee, Young Joo and Lee, Won Bo and Lee, Yong Min and Lee, Sang-Young},
     journal = {Journal of the American Chemical Society},
     volume = {148},
     number = {38},
     pages = {40869--40879},
     year = {2026},
     publisher = {American Chemical Society (ACS)},
     doi = {10.1021/jacs.6c08623},
   }

5. 

   Cation Effects on Pre-Reactive CO2 Accessibility and Interfacial Transfer in Aqueous Glycinate Solutions via Molecular Dynamics

   Seungtae Kim^†, Minwoo Kim, Jee-Eun Choi, Hido Woo, Bomin Kim, Siyu Guo, and Won Bo Lee^*

   ChemSusChem, 2026

   DOI Bib

   @article{kim2026cation,
     title = {Cation Effects on Pre-Reactive CO2 Accessibility and Interfacial Transfer in Aqueous Glycinate Solutions via Molecular Dynamics},
     author = {Kim, Seungtae and Kim, Minwoo and Choi, Jee-Eun and Woo, Hido and Kim, Bomin and Guo, Siyu and Lee, Won Bo},
     journal = {ChemSusChem},
     volume = {19},
     number = {18},
     pages = {e71069},
     year = {2026},
     publisher = {Wiley},
     doi = {10.1002/cssc.71069},
   }

6. 

   Visualizing Millisecond Atomic Dynamics of Nanocrystals in Liquid

   Sungsu Kang^†, Jinho Rhee, Joodeok Kim, Sam Oaks-Leaf, Minwoo Kim, Shengsong Yang, Chang Liu, Dongsu Kim, Sungin Kim, Binyu Wu, Won Bo Lee, David T. Limmer, A. Paul Alivisatos^*, Peter Ercius^*, and Jungwon Park^*

   Journal of the American Chemical Society, 2026

   DOI Bib

   @article{kang2026visualizing,
     title = {Visualizing Millisecond Atomic Dynamics of Nanocrystals in Liquid},
     author = {Kang, Sungsu and Rhee, Jinho and Kim, Joodeok and Oaks-Leaf, Sam and Kim, Minwoo and Yang, Shengsong and Liu, Chang and Kim, Dongsu and Kim, Sungin and Wu, Binyu and Lee, Won Bo and Limmer, David T. and Alivisatos, A. Paul and Ercius, Peter and Park, Jungwon},
     journal = {Journal of the American Chemical Society},
     volume = {148},
     number = {25},
     pages = {26845--26853},
     year = {2026},
     publisher = {American Chemical Society (ACS)},
     doi = {10.1021/jacs.6c08238},
   }

7. 

   Constructing Moisture-Induced Degradation Pathways in Metal-Oxide Resists from Two-Phase Active Learning of Deep Potential Model

   Seungtae Kim^†, Je-Yeon Jung, Minwoo Kim, Youngmin Nam, Yoonhyun Kwak, Min Young Ha^*, and Won Bo Lee^*

   Journal of Chemical Theory and Computation, 2026

   DOI Bib

   @article{kim2026constructing,
     title = {Constructing Moisture-Induced Degradation Pathways in Metal-Oxide Resists from Two-Phase Active Learning of Deep Potential Model},
     author = {Kim, Seungtae and Jung, Je-Yeon and Kim, Minwoo and Nam, Youngmin and Kwak, Yoonhyun and Ha, Min Young and Lee, Won Bo},
     journal = {Journal of Chemical Theory and Computation},
     volume = {22},
     number = {11},
     pages = {5609--5622},
     year = {2026},
     publisher = {American Chemical Society (ACS)},
     doi = {10.1021/acs.jctc.6c00457},
   }

2025

1. 

   Surface-Engineered Asymmetric Covalent Organic Framework Membranes with Polymers for Improved Ion Transport

   Ye Ji Shin^†, Minwoo Kim^†, Hyunjeong Kim, Young Yong Kim, Nam Ho Kwon, Akihiko Machida, Yuki Nakahira, Sebin Kim, Kouji Sakaki, Won Bo Lee^*, and Eun Seon Cho^*

   ACS nano, 2025

   DOI Bib

   @article{shin2025surface,
     title = {Surface-Engineered Asymmetric Covalent Organic Framework Membranes with Polymers for Improved Ion Transport},
     author = {Shin, Ye Ji and Kim, Minwoo and Kim, Hyunjeong and Kim, Young Yong and Kwon, Nam Ho and Machida, Akihiko and Nakahira, Yuki and Kim, Sebin and Sakaki, Kouji and Lee, Won Bo and Cho, Eun Seon},
     journal = {ACS nano},
     year = {2025},
     publisher = {ACS Publications},
     doi = {https://doi.org/10.1021/acsnano.5c10521},
   }

2. 

   Exploring the Reaction Network of Acetic Acid in Supercritical Water via Machine Learning Interatomic Potential

   Jae Hyun Ryu^†, Soohee Kim, Minwoo Kim, Ji Woong Yu^*, Tae Jun Yoon^*, and Won Bo Lee^*

   Journal of Chemical Information and Modeling, 2025

   DOI Bib

   @article{ryu2025exploring,
     title = {Exploring the Reaction Network of Acetic Acid in Supercritical Water via Machine Learning Interatomic Potential},
     author = {Ryu, Jae Hyun and Kim, Soohee and Kim, Minwoo and Yu, Ji Woong and Yoon, Tae Jun and Lee, Won Bo},
     journal = {Journal of Chemical Information and Modeling},
     year = {2025},
     publisher = {ACS Publications},
     doi = {https://doi.org/10.1021/acs.jcim.5c01032},
   }

3. 

   Lithium solvation structure and dynamics in an ionic liquid electrolyte: A deep learning-assisted analysis on polarizable molecular dynamics simulations

   Chanui Park^†, Sebin Kim, Sangdeok Kim, Minhwan Lee, Seulwoo Kim, JunBeom Cho, Anseong Park, Sangwoo Kwon, Minwoo Kim, Seunghyok Rho, EunYeong Jung, and Won Bo Lee^*

   Chemical Engineering Journal, 2025

   DOI Bib

   @article{park2025lithium,
     title = {Lithium solvation structure and dynamics in an ionic liquid electrolyte: A deep learning-assisted analysis on polarizable molecular dynamics simulations},
     author = {Park, Chanui and Kim, Sebin and Kim, Sangdeok and Lee, Minhwan and Kim, Seulwoo and Cho, JunBeom and Park, Anseong and Kwon, Sangwoo and Kim, Minwoo and Rho, Seunghyok and Jung, EunYeong and Lee, Won Bo},
     journal = {Chemical Engineering Journal},
     pages = {160662},
     year = {2025},
     publisher = {Elsevier},
     doi = {https://doi.org/10.1016/j.cej.2025.160662},
   }

2024

1. 

   Anomalous Water Penetration in Al3+ Dissolution

   Minwoo Kim^†, Seungtae Kim^†, Changbong Hyeon, Ji Woong Yu^*, Siyoung Q Choi^*, and Won Bo Lee^*

   The Journal of Physical Chemistry Letters, 2024

   DOI Bib

   @article{kim2024anomalous,
     title = {Anomalous Water Penetration in Al3+ Dissolution},
     author = {Kim, Minwoo and Kim, Seungtae and Hyeon, Changbong and Yu, Ji Woong and Choi, Siyoung Q and Lee, Won Bo},
     journal = {The Journal of Physical Chemistry Letters},
     volume = {15},
     number = {43},
     pages = {10903--10908},
     year = {2024},
     publisher = {ACS Publications},
     doi = {https://doi.org/10.1021/acs.jpclett.4c02430},
   }