Chun research group

Publications

catalysis electronic-materials energy-materials environmental-materials machine-learning methods phenomena

Selected publications

Harnessing AtomisticSkills for Agentic Atomistic Research
Harnessing AtomisticSkills for Agentic Atomistic Research
Bowen Deng, Bohan Li, Matthew Cox, Hoje Chun, Juno Nam, …, Abhirup Patra, Detlef Hohl, Connor W. Coley, Ju Li, Rafael Gómez-Bombarelli
arXiv  ·  01 Jan 2026  ·  doi:10.48550/arXiv.2605.24002
machine-learning methods
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 methods
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 21 (8), 4030-4039  ·  14 Apr 2025  ·  doi:10.1021/acs.jctc.5c00090
machine-learning methods
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 10 (1)  ·  19 Oct 2024  ·  doi:10.1038/s41524-024-01432-1
machine-learning energy-materials catalysis
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 1 (4), 855-869  ·  01 Sep 2021  ·  doi:10.1016/j.checat.2021.06.001
machine-learning energy-materials catalysis
Google Scholar
Paper Preprint Patent

2026

47.
Harnessing AtomisticSkills for Agentic Atomistic Research
Bowen Deng, Bohan Li, Matthew Cox, Hoje Chun, Juno Nam, …, Abhirup Patra, Detlef Hohl, Connor W. Coley, Ju Li, Rafael Gómez-Bombarelli
arXiv  ·  01 Jan 2026  ·  doi:10.48550/arXiv.2605.24002
machine-learning methods
46.
Decoding structural complexity with machine learning to empower physical AI driven electrocatalyst design
W Tao, Hoje Chun, B Han
Applied Surface Science Advances 34, 100984, 2026  ·  01 Jan 2026

2025

45.
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 11 (9), 1558-1572  ·  21 Jul 2025  ·  doi:10.1021/acscentsci.5c00547
machine-learning methods
44.
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 122 (23)  ·  04 Jun 2025  ·  doi:10.1073/pnas.2424950122
phenomena
43.
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 21 (8), 4030-4039  ·  14 Apr 2025  ·  doi:10.1021/acs.jctc.5c00090
machine-learning methods
42.
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 75, 104040  ·  01 Feb 2025  ·  doi:10.1016/j.ensm.2025.104040
machine-learning energy-materials catalysis
41.
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 16 (1)  ·  29 Jan 2025  ·  doi:10.1038/s41467-025-56476-8
phenomena
40.
Towards Generating Stable Materials via Large Language Models with Reinforcement Learning Finetuning
ZW Hong, N Segal, A Netanyahu, Hoje Chun, R Gomez-Bombarelli, …
NeurIPS 2025 AI for Science Workshop, 2025  ·  01 Jan 2025
machine-learning methods

2024

39.
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 36 (22), 11065-11074  ·  11 Nov 2024  ·  doi:10.1021/acs.chemmater.4c01879
energy-materials
38.
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 10 (1)  ·  19 Oct 2024  ·  doi:10.1038/s41524-024-01432-1
machine-learning energy-materials catalysis
37.
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 10 (1)  ·  22 Apr 2024  ·  doi:10.1038/s41524-024-01273-y
machine-learning energy-materials catalysis
36.
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 246, 115882  ·  01 Feb 2024  ·  doi:10.1016/j.bios.2023.115882
catalysis
35.
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 methods

2023

34.
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 640, 158424  ·  01 Dec 2023  ·  doi:10.1016/j.apsusc.2023.158424
energy-materials
33.
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 13 (13), 9222-9233  ·  26 Jun 2023  ·  doi:10.1021/acscatal.3c01441
energy-materials
32.
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 13 (1)  ·  01 Feb 2023  ·  doi:10.1038/s41598-023-28492-5
methods
31.
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 11 (8), 4272-4279  ·  01 Jan 2023  ·  doi:10.1039/d2ta09592k
energy-materials
30.
Design a multiphase interfaced Ge (GeOx)/T-Nb2O5− x/C anode with synergistic high capacity and durability for Li-ion batteries
W Tao, Hoje Chun, S Hyun, B Han
Applied Surface Science 640, 158424, 2023  ·  01 Jan 2023
energy-materials
29.
First-principles study on ultrafast Li-ion diffusion in halospinel Li 2 Sc 2/3 Cl 4 through multichannels designed by aliovalent doping
S Hyun, Hoje Chun, M Hong, J Kang, B Han
Journal of Materials Chemistry A 11 (8), 4272-4279, 2023  ·  01 Jan 2023
energy-materials

2022

28.
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
Applied Surface Science 598, 153715  ·  01 Oct 2022  ·  doi:10.1016/j.apsusc.2022.153715
catalysis
27.
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 315, 121504  ·  01 Oct 2022  ·  doi:10.1016/j.apcatb.2022.121504
energy-materials
26.
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 16 (7), 10657-10666  ·  14 Jul 2022  ·  doi:10.1021/acsnano.2c02324
energy-materials catalysis
25.
Outstanding stability of Gd-doped UO2 against surface oxidation: First-principles study
Minjoon Hong, Hoje Chun, Choah Kwon, Byungchan Han
Applied Surface Science 589, 152955  ·  01 Jul 2022  ·  doi:10.1016/j.apsusc.2022.152955
24.
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 304, 120938  ·  01 May 2022  ·  doi:10.1016/j.apcatb.2021.120938
energy-materials catalysis
23.
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 8 (5)  ·  28 Mar 2022  ·  doi:10.1002/cnma.202200057
methods
22.
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 603 (7902), 631-636  ·  23 Mar 2022  ·  doi:10.1038/s41586-021-04391-5
phenomena
21.
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 14 (10), 12156-12167  ·  07 Mar 2022  ·  doi:10.1021/acsami.1c21419
energy-materials catalysis

2021

20.
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 874, 160007  ·  01 Sep 2021  ·  doi:10.1016/j.jallcom.2021.160007
electronic-materials
19.
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 1 (4), 855-869  ·  01 Sep 2021  ·  doi:10.1016/j.checat.2021.06.001
machine-learning energy-materials catalysis
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 12 (25), 6000-6006  ·  24 Jun 2021  ·  doi:10.1021/acs.jpclett.1c01140
machine-learning
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 177, 112979  ·  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 13, 100099  ·  01 Mar 2021  ·  doi:10.1016/j.mtnano.2020.100099
electronic-materials
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 9 (28), 15605-15612  ·  01 Jan 2021  ·  doi:10.1039/d1ta04084g
energy-materials

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 398, 122857  ·  01 Nov 2020  ·  doi:10.1016/j.jhazmat.2020.122857
environmental-materials
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
energy-materials catalysis
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 368 (6486), 60-67  ·  03 Apr 2020  ·  doi:10.1126/science.aax3233
phenomena
11.
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 509, 144861  ·  01 Apr 2020  ·  doi:10.1016/j.apsusc.2019.144861
10.
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 456, 227998  ·  01 Apr 2020  ·  doi:10.1016/j.jpowsour.2020.227998
energy-materials catalysis
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 8 (8), 3321-3327  ·  12 Feb 2020  ·  doi:10.1021/acssuschemeng.9b07166
energy-materials
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 8 (28), 9540-9548  ·  01 Jan 2020  ·  doi:10.1039/d0tc01309a
electronic-materials

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 373, 1003-1011  ·  01 Oct 2019  ·  doi:10.1016/j.cej.2019.05.115
environmental-materials
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 70, 99-102  ·  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 122 (22), 11799-11806  ·  04 May 2018  ·  doi:10.1021/acs.jpcc.8b00721
environmental-materials
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 42 (8), 2757-2765  ·  26 Mar 2018  ·  doi:10.1002/er.4064
3.
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 341, 457-463  ·  01 Jan 2018  ·  doi:10.1016/j.jhazmat.2017.08.054
2.
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 20 (38), 24539-24544  ·  01 Jan 2018  ·  doi:10.1039/c8cp03801e
machine-learning energy-materials catalysis

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 18 (47), 32050-32056  ·  01 Jan 2016  ·  doi:10.1039/c6cp06483c
environmental-materials