Chun research group

Publications

Selected publications

Deep Learning of Mean First Passage Time Scape: Chemical Short-Range Order and Kinetics of Diffusive Relaxation
Deep Learning of Mean First Passage Time Scape: Chemical Short-Range Order and Kinetics of Diffusive Relaxation
Hoje Chun, Hao Tang, Bin Xing, Rafael Gomez-Bombarelli, Ju Li
arXiv  ·  01 Jan 2024  ·  doi:10.48550/arXiv.2411.17839
machine-learning algorithm
Learning Pairwise Interaction for Extrapolative and Interpretable Machine Learning Interatomic Potentials with Physics-Informed Neural Network
Learning Pairwise Interaction for Extrapolative and Interpretable Machine Learning Interatomic Potentials with Physics-Informed Neural Network
Hoje Chun, Minjoon Hong, Seung Hyo Noh, Byungchan Han
Journal of Chemical Theory and Computation  ·  14 Apr 2025  ·  doi:10.1021/acs.jctc.5c00090
machine-learning algorithm
Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis
Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis
Hoje Chun, Jaclyn R. Lunger, Jeung Ku Kang, Rafael Gómez-Bombarelli, Byungchan Han
npj Computational Materials  ·  19 Oct 2024  ·  doi:10.1038/s41524-024-01432-1
machine-learning virtual-screening catalysts
First-principle-data-integrated machine-learning approach for high-throughput searching of ternary electrocatalyst toward oxygen reduction reaction
First-principle-data-integrated machine-learning approach for high-throughput searching of ternary electrocatalyst toward oxygen reduction reaction
Hoje Chun, Eunjik Lee, Kyungju Nam, Ji-Hoon Jang, Woomin Kyoung, Seung Hyo Noh, Byungchan Han
Chem Catalysis  ·  01 Sep 2021  ·  doi:10.1016/j.checat.2021.06.001
machine-learning virtual-screening catalysts
More on Google Scholar

2025

44. Exploring materials data through collaboration: 2024 KRICT ChemDX Hackathon
Su-Hyun Yoo, Andre K. Y. Low, Jose Recatala-Gomez, Harikrishna Sahu, Chiho Kim, …, Kihyun Shin, Jungho Shin, Aloysius Soon, Joshua Schrier, Woosun Jang
Journal of Materials Informatics  ·  20 Nov 2025  ·  doi:10.20517/jmi.2025.65
43. Accelerating and Enhancing Thermodynamic Simulations of Electrochemical Interfaces
Xiaochen Du, Mengren Liu, Jiayu Peng, Hoje Chun, Alexander Hoffman, Bilge Yildiz, Lin Li, Martin Z. Bazant, Rafael Gómez-Bombarelli
ACS Central Science  ·  21 Jul 2025  ·  doi:10.1021/acscentsci.5c00547
42. Multiphasic size-dependent growth dynamics of nanoparticle ensembles
Ji-Hyun Kim, Joodeok Kim, Byung Hyo Kim, Sanggeun Song, Jingyu Kang, …, Won Chul Lee, Dongjun Kim, Taeghwan Hyeon, Jaeyoung Sung, Jungwon Park
Proceedings of the National Academy of Sciences  ·  04 Jun 2025  ·  doi:10.1073/pnas.2424950122
41. Learning Pairwise Interaction for Extrapolative and Interpretable Machine Learning Interatomic Potentials with Physics-Informed Neural Network
Hoje Chun, Minjoon Hong, Seung Hyo Noh, Byungchan Han
Journal of Chemical Theory and Computation  ·  14 Apr 2025  ·  doi:10.1021/acs.jctc.5c00090
machine-learning algorithm
40. Zeolitic imidazolate framework-derived bifunctional CoO-Mn3O4 heterostructure cathode enhancing oxygen reduction/evolution via dynamic O-vacancy formation and healing for high-performance Zn-air batteries
Jong Hui Choi, Hoje Chun, Dong Won Kim, Mrinal Kanti Kabiraz, Jeonghyeon Kim, …, Benzhi Wang, Hyung Mo Jeong, Sang-Il Choi, Byungchan Han, Jeung Ku Kang
Energy Storage Materials  ·  01 Feb 2025  ·  doi:10.1016/j.ensm.2025.104040
39. Time-resolved Brownian tomography of single nanocrystals in liquid during oxidative etching
Sungsu Kang, Joodeok Kim, Sungin Kim, Hoje Chun, Junyoung Heo, …, Byungchan Han, Peter Ercius, Won Chul Lee, Hans Elmlund, Jungwon Park
Nature Communications  ·  29 Jan 2025  ·  doi:10.1038/s41467-025-56476-8
38. Thermal Equilibrium Vacancy Concentration in an Alloy with Chemical Short-Range Order
Hao Tang, Hoje Chun, Rafael Gomez-Bombarelli, Yuri Mishin, Ju Li
arXiv  ·  01 Jan 2025  ·  doi:10.48550/arXiv.2512.22370
machine-learning algorithm

2024

37. Unveiling the Local Strain-Induced Structural Degradation Mechanisms in Li Excess Manganese Cathodes
Mu Geun Son, Hyeonji Shin, Hoje Chun, Joonhee Kang
Chemistry of Materials  ·  11 Nov 2024  ·  doi:10.1021/acs.chemmater.4c01879
36. Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis
Hoje Chun, Jaclyn R. Lunger, Jeung Ku Kang, Rafael Gómez-Bombarelli, Byungchan Han
npj Computational Materials  ·  19 Oct 2024  ·  doi:10.1038/s41524-024-01432-1
machine-learning virtual-screening catalysts
35. Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning
Jaclyn R. Lunger, Jessica Karaguesian, Hoje Chun, Jiayu Peng, Yitong Tseo, Chung Hsuan Shan, Byungchan Han, Yang Shao-Horn, Rafael Gómez-Bombarelli
npj Computational Materials  ·  22 Apr 2024  ·  doi:10.1038/s41524-024-01273-y
34. Active site engineering of Zn-doped mesoporous ceria toward highly efficient organophosphorus hydrolase-mimicking nanozyme
Junsang Lee, Xuan Ai Le, Hoje Chun, Trung Hieu Vu, Daeeun Choi, Byungchan Han, Moon Il Kim, Jinwoo Lee
Biosensors and Bioelectronics  ·  01 Feb 2024  ·  doi:10.1016/j.bios.2023.115882
33. Deep Learning of Mean First Passage Time Scape: Chemical Short-Range Order and Kinetics of Diffusive Relaxation
Hoje Chun, Hao Tang, Bin Xing, Rafael Gomez-Bombarelli, Ju Li
arXiv  ·  01 Jan 2024  ·  doi:10.48550/arXiv.2411.17839
machine-learning algorithm

2023

32. Design a multiphase interfaced Ge(GeO )/T-Nb2O5−/C anode with synergistic high capacity and durability for Li-ion batteries
Wei Tao, Hoje Chun, Suseong Hyun, Byungchan Han
Applied Surface Science  ·  01 Dec 2023  ·  doi:10.1016/j.apsusc.2023.158424
31. Increasing CO Binding Energy and Defects by Preserving Cu Oxidation State via O2-Plasma-Assisted N Doping on CuO Enables High C2+ Selectivity and Long-Term Stability in Electrochemical CO2 Reduction
Dong Gyu Park, Jae Won Choi, Hoje Chun, Hae Sung Jang, Heebin Lee, …, Keon-Han Kim, Min Gyu Kim, Kyung Min Choi, Byungchan Han, Jeung Ku Kang
ACS Catalysis  ·  26 Jun 2023  ·  doi:10.1021/acscatal.3c01441
30. Method for 3D atomic structure determination of multi-element nanoparticles with graphene liquid-cell TEM
Junyoung Heo, Dongjun Kim, Hyesung Choi, Sungin Kim, Hoje Chun, …, Kihyun Kim, Younggil Park, Hans Elmlund, Byungchan Han, Jungwon Park
Scientific Reports  ·  01 Feb 2023  ·  doi:10.1038/s41598-023-28492-5
29. First-principles study on ultrafast Li-ion diffusion in halospinel Li2Sc2/3Cl4 through multichannels designed by aliovalent doping
Suseong Hyun, Hoje Chun, Minjoon Hong, Joonhee Kang, Byungchan Han
Journal of Materials Chemistry A  ·  01 Jan 2023  ·  doi:10.1039/D2TA09592K

2022

28. Tuning the Site-to-Site Interaction in Ru–M (M = Co, Fe, Ni) Diatomic Electrocatalysts to Climb up the Volcano Plot of Oxygen Electroreduction
Mengjie Liu, Hoje Chun, Tsung-Cheng Yang, Sung Jun Hong, Chia-Min Yang, Byungchan Han, Lawrence Yoon Suk Lee
ACS Nano  ·  14 Jul 2022  ·  doi:10.1021/acsnano.2c02324
27. Outstanding stability of Gd-doped UO2 against surface oxidation: First-principles study
Minjoon Hong, Hoje Chun, Choah Kwon, Byungchan Han
Applied Surface Science  ·  01 Jul 2022  ·  doi:10.1016/j.apsusc.2022.152955
26. Accelerated N2 reduction kinetics in hybrid interfaces of NbTiO4 and nitrogen-doped carbon nanorod via synergistic electronic coupling effect
David Kumar Yesudoss, Hoje Chun, Byungchan Han, Sangaraju Shanmugam
Applied Catalysis B: Environmental  ·  01 May 2022  ·  doi:10.1016/j.apcatb.2021.120938
25. 3‐Dimensional Scanning of Entire Unit Cells in Single Nanoparticles.
Junyoung Heo, Dohun Kang, Sungin Kim, Hoje Chun, Byungchan Han, Byung Hyo Kim, Jungwon Park
ChemNanoMat  ·  28 Mar 2022  ·  doi:10.1002/cnma.202200057
24. Metastable hexagonal close-packed palladium hydride in liquid cell TEM
Jaeyoung Hong, Jee-Hwan Bae, Hyesung Jo, Hee-Young Park, Sehyun Lee, …, Chang Yun Son, Yongsoo Yang, Young-Su Lee, Sung Jong Yoo, Dong Won Chun
Nature  ·  23 Mar 2022  ·  doi:10.1038/s41586-021-04391-5
23. Two-Dimensional Palladium Phosphoronitride for Oxygen Reduction
See Wee Koh, Jie Hu, Hoje Chun, Peng Yu, Junyu Ge, …, Qiunan Liu, Kyungju Nam, Byungchan Han, Zheng Liu, Hong Li
ACS Applied Materials & Interfaces  ·  07 Mar 2022  ·  doi:10.1021/acsami.1c21419
22. Tuning the Electronic Structure and Inverse Degree of Inverse Spinel Ferrites by Integrating Samarium Orthoferrite for Efficient Water Oxidation
Juhyung Choi, Daekyu Kim, Sung Jun Hong, Xiandi Zhang, Hwichan Hong, Hoje Chun, Byungchan Han, Lawrence Yoon Suk Lee, Yuanzhe Piao
Applied Catalysis B: Environmental  ·  01 Jan 2022  ·  doi:10.1016/j.apcatb.2022.121504
21. N- and B-Doped Fullerene as Peroxidase- and Catalase-Like Metal-Free Nanozymes with Ph-Switchable Catalytic Activity: A First-Principles Approach
Sung Jun Hong, Hoje Chun, Minjoon Hong, Byungchan Han
SSRN Electronic Journal  ·  01 Jan 2022  ·  doi:10.1016/j.apsusc.2022.153715

2021

20. First-principle-data-integrated machine-learning approach for high-throughput searching of ternary electrocatalyst toward oxygen reduction reaction
Hoje Chun, Eunjik Lee, Kyungju Nam, Ji-Hoon Jang, Woomin Kyoung, Seung Hyo Noh, Byungchan Han
Chem Catalysis  ·  01 Sep 2021  ·  doi:10.1016/j.checat.2021.06.001
machine-learning virtual-screening catalysts
19. n-Type thermoelectric properties of a hexagonal SiGe polymorph superior to a cubic SiGe
Sung Jun Hong, Hoje Chun, Choah Kwon, Byungchan Han
Journal of Alloys and Compounds  ·  01 Sep 2021  ·  doi:10.1016/j.jallcom.2021.160007
18. First-Principles-Based Machine-Learning Molecular Dynamics for Crystalline Polymers with van der Waals Interactions
Sung Jun Hong, Hoje Chun, Jehyun Lee, Byung-Hyun Kim, Min Ho Seo, Joonhee Kang, Byungchan Han
The Journal of Physical Chemistry Letters  ·  24 Jun 2021  ·  doi:10.1021/acs.jpclett.1c01140
17. Optical bioelectronic nose of outstanding sensitivity and selectivity toward volatile organic compounds implemented with genetically engineered bacteriophage: Integrated study of multi-scale computational prediction and experimental validation
Jungyun Park, Jong-Min Lee, Hoje Chun, Yujin Lee, Sung Jun Hong, …, Won-Geun Kim, Vasanthan Devaraj, Eun Jung Choi, Jin-Woo Oh, Byungchan Han
Biosensors and Bioelectronics  ·  01 Apr 2021  ·  doi:10.1016/j.bios.2021.112979
16. High quantum efficiency and stability of biohybrid quantum dots nanojunctions in bacteriophage-constructed perovskite
Jong-Min Lee, Jin Woo Choi, Il Jeon, Ye Zhu, Tao Yang, …, Yong-Cheol Kang, Byungchan Han, Myungkwan Song, Jin-Woo Oh, Chuanbin Mao
Materials Today Nano  ·  01 Mar 2021  ·  doi:10.1016/j.mtnano.2020.100099
15. Design of a unique anion framework in halospinels for outstanding performance of all solid-state Li-ion batteries: first-principles approach
Hoje Chun, Kyungju Nam, Sung Jun Hong, Joonhee Kang, Byungchan Han
Journal of Materials Chemistry A  ·  01 Jan 2021  ·  doi:10.1039/D1TA04084G

2020

14. Unique design of superior metal-organic framework for removal of toxic chemicals in humid environment via direct functionalization of the metal nodes
Ga-Young Cha, Hoje Chun, Do-Young Hong, Jaegyeom Kim, Kyung-Ho Cho, …, Sam Gon Ryu, Hae Wan Lee, Seung-Joo Kim, Byungchan Han, Young Kyu Hwang
Journal of Hazardous Materials  ·  01 Nov 2020  ·  doi:10.1016/j.jhazmat.2020.122857
13. Pairing of Transition Metal Dichalcogenides and Doped Graphene for Catalytically Dual Active Interfaces for the Hydrogen Evolution Reaction
Kyungju Nam, Hoje Chun, Jeemin Hwang, Kyung-Ah Min, Byungchan Han
ACS Sustainable Chemistry & Engineering  ·  07 Jul 2020  ·  doi:10.1021/acssuschemeng.0c02981
12. Critical differences in 3D atomic structure of individual ligand-protected nanocrystals in solution
Byung Hyo Kim, Junyoung Heo, Sungin Kim, Cyril F. Reboul, Hoje Chun, …, Taeghwan Hyeon, A. Paul Alivisatos, Peter Ercius, Hans Elmlund, Jungwon Park
Science  ·  03 Apr 2020  ·  doi:10.1126/science.aax3233
11. Ultrastable molybdenum disulfide-based electrocatalyst for hydrogen evolution in acidic media
Yunxing Zhao, Jeemin Hwang, Michael T. Tang, Hoje Chun, Xingli Wang, Hu Zhao, Karen Chan, Byungchan Han, Pingqi Gao, Hong Li
Journal of Power Sources  ·  01 Apr 2020  ·  doi:10.1016/j.jpowsour.2020.227998
10. First-principles computational study of Ni/α-Al2O3 hybrid interface reactions under extreme thermodynamic conditions
Hoje Chun, Daehyeon Choi, Joonhee Kang, Jung Su Park, Byungchan Han
Applied Surface Science  ·  01 Apr 2020  ·  doi:10.1016/j.apsusc.2019.144861
9. First-Principles Design of Highly Functional Sulfide Electrolyte of Li10−xSnP2S12−xClx for All Solid-State Li-Ion Battery Applications
Kyungju Nam, Hoje Chun, Jeemin Hwang, Byungchan Han
ACS Sustainable Chemistry & Engineering  ·  12 Feb 2020  ·  doi:10.1021/acssuschemeng.9b07166
8. First-principles mechanism study on distinct optoelectronic properties of Cl-doped 2D hybrid tin iodide perovskite
Sung Jun Hong, Hoje Chun, Kyung-Ah Min, Byungchan Han
Journal of Materials Chemistry C  ·  01 Jan 2020  ·  doi:10.1039/D0TC01309A

2019

7. Design of highly efficient adsorbents for removal of gaseous methyl iodide using tertiary amine-impregnated activated carbon: Integrated experimental and first-principles approach
Keon Ho, Hoje Chun, Hyung Chae Lee, Yunjo Lee, Seulah Lee, Hyunwook Jung, Byungchan Han, Chang-Ha Lee
Chemical Engineering Journal  ·  01 Oct 2019  ·  doi:10.1016/j.cej.2019.05.115
6. Elucidation of hydrolysis reaction mechanism of tungsten hexafluoride (WF6) using first-principles calculations
Hyunwook Jung, Jeemin Hwang, Hoje Chun, Byungchan Han
Journal of Industrial and Engineering Chemistry  ·  01 Feb 2019  ·  doi:10.1016/j.jiec.2018.10.024

2018

5. Universal Scaling Relationship To Screen an Efficient Metallic Adsorbent for Adsorptive Removal of Iodine Gas under Humid Conditions: First-Principles Study
Hoje Chun, Joonhee Kang, Byungchan Han
The Journal of Physical Chemistry C  ·  04 May 2018  ·  doi:10.1021/acs.jpcc.8b00721
4. First principles computational studies of spontaneous reduction reaction of Eu(III) in eutectic LiCl-KCl molten salt
Choah Kwon, Seung Hyo Noh, Hoje Chun, Il Soon Hwang, Byungchan Han
International Journal of Energy Research  ·  26 Mar 2018  ·  doi:10.1002/er.4064
3. First-principles database driven computational neural network approach to the discovery of active ternary nanocatalysts for oxygen reduction reaction
Joonhee Kang, Seung Hyo Noh, Jeemin Hwang, Hoje Chun, Hansung Kim, Byungchan Han
Physical Chemistry Chemical Physics  ·  01 Jan 2018  ·  doi:10.1039/C8CP03801E
2. First principles computational study on hydrolysis of hazardous chemicals phosphorus trichloride and oxychloride (PCl3 and POCl3) catalyzed by molecular water clusters
Hyunwook Jung, Joonhee Kang, Hoje Chun, Byungchan Han
Journal of Hazardous Materials  ·  01 Jan 2018  ·  doi:10.1016/j.jhazmat.2017.08.054

2016

1. First principles computational study on the adsorption mechanism of organic methyl iodide gas on triethylenediamine impregnated activated carbon
Hoje Chun, Joonhee Kang, Byungchan Han
Physical Chemistry Chemical Physics  ·  01 Jan 2016  ·  doi:10.1039/C6CP06483C