Understanding Mechanisms
through Modeling,

Innovating Materials through Design.

In-silico Materials Design

Reaction network · Energy profiles

KEYWORDS:ENERGY CONVERSION,CATALYSIS,COMPUTATIONAL MATERIALS SCIENCE,ATOMISTIC SIMULATION,ARTIFICIAL INTELLIGENCE

Research

Multiscale Simulation & AI.
Mechanistic Understanding.
Materials Design.

계산 모델링 및 소재 설계 연구실(CAMD Lab)은 멀티스케일 시뮬레이션과 인공지능 기술을 활용하여 소재의 특성과 작동 메커니즘을 이해하고, 이를 바탕으로 새로운 소재를 설계하는 연구를 수행합니다.
특히 수소 에너지 사회로의 전환과 지속가능한 에너지 기술 발전을 위해 전기화학 촉매(HER, OER, ORR, AOR 등), 열촉매(WGSR, CO₂ hydrogenation, NH₃ decomposition & synthesis 등), 배터리(Li–S battery), 센서 등의 에너지 소재와 기능성 유·무기 복합체의 설계 및 개발에 중점을 두고 있습니다.

Approach

Multiscale Simulation

Jungwoo Choi (최정우)

Assistant Professor

Department of Materials Innovation Engineering, Dankook University

Google Scholar ↗

Professional Experience

2026.09 – present

Assistant Professor · Dankook UniversityDepartment of Materials Innovation Engineering

2024.03 – 2026.08

Postdoctoral Researcher · KISTAdvisors: Sang Soo Han and Donghun Kim

2022.09 – 2023.02

Visiting Scholar · The University of Texas at AustinDepartment of Chemistry · Advisor: G. Henkelman

Education

2019.03 – 2024.02

Ph.D. · KAISTMaterials Science and Engineering · Advisor: Hyuck Mo LeeThesis: Rational design of single atom catalysts through factor-based study: From formulating electronic factors to tailoring materials properties

2017.09 – 2019.02

M.S. · KAISTMaterials Science and Engineering · Advisor: Hyuck Mo Lee

2013.03 – 2017.08

B.S. · Korea UniversityMaterials Science and Engineering

Members

Principal Investigator

Jungwoo Choi (최정우)

Assistant Professor

Department of Materials Innovation Engineering, Dankook University

Google Scholar ↗

Publications

Showing 26 publications

† Equal contribution · * Corresponding author · Last updated: October 2026

2026

Realistic Simulations of Energy Materials Using Foundation Models and Electrode-Potential Learning

J. Chae^†, H. Kim^†, K. Im^†, H.-J. Lee^†, S. Yang^†, Y.-J. Lee, J. Choi, B. C. Yeo, D. Kim, H.-I. Ji, S. S. Han, B. Lee^*, S. Ringe^*, S. Kang^*

ChemRxiv, 2026 (Preprint)

CO-AUTHOR

Machine LearningMethods

2026

Interfacial Cooperation-Driven Volcano Shifts in Ammonia Decomposition Revealed by Reaction-Aware Machine Learning Simulations

J. Choi, S. Kang, B. C. Yeo*, and D. Kim*

ChemRxiv, 2026 (Preprint)

FIRST AUTHOR

Machine LearningThermocatalysis

2026

Interfacial Cooperation–Driven Shifts of Volcano Relationships in Ammonia Decomposition

J. Choi, S. Kang, B. C. Yeo*, and D. Kim*

ACS Catalysis, 2026

FIRST AUTHOR

Machine LearningThermocatalysis

2026

Engineering MnNiPx Cathode via Dual Role of Mn: Simultaneous Enhancement of Activity and Intermittent Operation Durability

I-S. Kim†, J. Choi†, S. Lee, J. E. Park, C. Lee, J. Seo, J. H. Kwon, G. Doo, H. Park, D. Lee, W-C. Cho, C. Kim, N. V. Myung, S. S. Han, B-S. An*, M. Kim*, and H-S. Cho*

Advanced Functional Materials, 2026

FIRST AUTHOR

Electrocatalysis

2026

Hierarchically Porous and Interconnected Ti3C2Tx MXene Networks via Interface-Directed Functionalization for Lithium-Sulfur Batteries

G. S. Lee, J. Choi, Y. H. Yoon, J. Balamurugan, S. P. Sasikala, G. G. Yang, T. Yun, G. B. Choi, C. W-L. Cheng, H. M. Lee, and S. Kim

ACS nano, 2026

CO-AUTHOR

Batteries

2025

Optimizing Hybrid-phase IrO2 Catalysts with Ti for Enhanced Oxygen Evolution Reaction for Proton Exchange Membrane Water Electrolysis

Y. H. Yun†, J. Choi†, Y. Park, H. Park, G. Doo, M. Kim, S. S. Han, J. H. Park*, S. Lee*, C. Lee*, and H-S. Cho*

Small, 2025

FIRST AUTHOR

Electrocatalysis

2025

Synergistic Composition and Surface Engineering of Ruthenium‐Cobalt Hydroxide Nanowires for Efficient Oxygen Evolution Catalysis

Y. J. Jang†, J. Choi†, J. H. Moon†, H. M. Lee*, and Y.K. Kim*

Small, 2025

FIRST AUTHOR

Electrocatalysis

2025

Improved thermal stability of NbCoSn half-Heusler compounds via Sb doping-induced complementary point defect evolution

K. Jang, P. Dey, B. Dutta, H. Park, H-J. Son, J-I. Jang, M. K. Bhat, H. Jang, H. Kim, J. Choi, S. Zhang, R. B. Villoro, B. Berkels,. B. Kim, P-P. Choi, M-W. Oh, Y. S. Jung, J. W. Han, C. Scheu*, and C. Jung*

Chemical Engineering Journal, 2025, 518, 164845

CO-AUTHOR

Thermoelectrics

2024

Facet-Controlled Pt3M Alloys as Enhanced Catalysts for Ammonia Oxidation Reaction: A Combined Theoretical and Experimental Study

J. Yoo†, J. Choi†, S. Choi, C. Lee*, and H. M. Lee*

ACS Catalysis, 2024

FIRST AUTHOR

Electrocatalysis

2024

Controlling Mechanism of the Water–Gas Shift Reaction Activity Catalyzed by Au Single Atoms Supported on Multicomponent Oxides

J. Choi†, H. Choi†, JH. Lee, E. Kang, K. Shin, H. M. Lee*, and HY. Kim*

The Journal of Physical Chemistry C, 2024

FIRST AUTHOR

Thermocatalysis

2024

To Elucidate the Effect of Alloying Elements for Enhanced Nitriding of Aluminum: A Multiscale Computational Study

J. Choi†, J. Yoo†, K. Kang*, and H. M. Lee*

Materials Chemistry and Physics, 2024

FIRST AUTHOR

Thermocatalysis

2024

Heterogeneous Structure of Ni–Mo Nanoalloys Decorated on MoOx for an Efficient Hydrogen Evolution Reaction Using Hydrogen Spillover

D. Song†, J. Roh†, J. Choi, H. Lee, G. Koh, Y. Kwon, H. Kim, H. M. Lee, M. Kim*, and E. Cho*

Advanced Science, 2024, 2403752

CO-AUTHOR

Electrocatalysis

2024

Electrical Resistivity Modification of Electrodeposited Mo and Mo-Co Nanowires for Interconnect Applications

J. H. Moon†, T. Kim†, Y. Lee†, S. H. Kim, Y. H. Kim, J-P. Ahn, J. Choi, H. M. Lee*, and Y. K. Kim*

Engineering, 2024, 32, 127-137

CO-AUTHOR

Semiconductors

2023

The interfaces of Ag-rich and Cu-rich AgCu phases boost oxygen reduction activity

Y. Park†, C. Lee†, J. Choi†, P. W. Kang, C. Scheu, H. M. Lee, P-P. Choi, and C. Jung*

Applied Surface Science, 2023, 157949

FIRST AUTHOR

Electrocatalysis

2023

Gold Single-Atoms Confined at The CeOX-TiO2 Interfaces With Enhanced Low-Temperature Activity Toward CO Oxidation

E. Kang†, J. Choi†, H. Choi†, J. Yun, J. H. Lee, M. Yoo, C. Kim, H. M. Lee*, and H. Y. Kim*

Nanotechnology, 2023, 34, 045703 (9pp)

FIRST AUTHOR

Thermocatalysis

2023

Electrochemical Dealloying of Ni-rich Pt–Ni Nanoparticle Network for Robust Oxygen-Reduction Electrocatalysts

J. Yoo†, Y. Park†, J. Choi, J. Roh, K. Shin, H-S. Cho, E. Cho, C. Lee*, and H. M. Lee*

ACS Sustainable Chemistry & Engineering, 2023, 11, 42, 15460-15469

CO-AUTHOR

Electrocatalysis

2023

Polymer-Based Thermally Stable Chemiresistive Sensor for Real-Time Monitoring of NO2 Gas Emission

G. G. Yang†, D-H. Kim†, S. Samal, J. Choi, H. Roh, C. E. Cunin, H. M. Lee, S. O. Kim*, M. Dinca*, and A. Gumyusenge*

ACS Sensors, 2023, 8, 10, 3687-3692

CO-AUTHOR

Sensors

2023

Effect of Intrinsic and Extrinsic Activity of Electrocatalysts on Anion Exchange Membrane Water Electrolyzer

Y. S. Park†, Y. Park†, M. J. Jang†, J. Lee, C. Kim, M. G. Park, J. Yang, J. Choi, H. M. Lee*, and S. M. Choi*

Chemical Engineering Journal, 2023, 145150

CO-AUTHOR

Electrocatalysis

2022

Formulating Electronic Descriptors to Rationally Design Graphene-Supported Single-Atom Catalysts for Oxygen Electrocatalysis

J. Choi, D. Hong, and H. M. Lee*

Journal of Materials Chemistry A, 2022, 10, 47, 25098-25105

FIRST AUTHOR

Electrocatalysis

2022

Modified Dynamic Physical Model of Valence Change Mechanism Memristors

J. Park, J. Choi, G. Kim, G. Kim, G. S. Kim, H. Song, Y. S. Kim, Y. Lee, H. Rhee, H. M. Lee, C. S. Hwang*, and K. M. Kim*

ACS Applied Materials & Interfaces, 2022, 14, 31, 35949-35958

CO-AUTHOR

Semiconductors

2021

In Silico High-Throughput Screening of Ag-Based Electrocatalysts for Anion-Exchange Membrane Fuel Cells

J. Choi†, S. Kwon†, Y. Park, K. Kang, and H. M. Lee*

The Journal of Physical Chemistry Letters, 2021, 12 (24), 5660-5667

FIRST AUTHOR

Electrocatalysis

2021

Monodisperse Carbon Nitride Nanosheets as Multifunctional Additives for Efficient and Durable Perovskite Solar Cells

D-W. Kim, J. Choi, J. Byun, J. T. Kim, G. S. Lee, J. G. Kim, D. Kim, P. Boonmongkolras, P. F. McMillan, H. M. Lee, A. J. Clancy*, B. Shin*, and S. O. Kim*

ACS Applied Materials & Interfaces, 2021, 13, 51, 61215-61226

CO-AUTHOR

Solar Cells

2021

Multidimensional Ti3C2TX MXene Architectures via Interfacial Electrochemical Self-Assembly

T. Yun†, G. S. Lee†, J. Choi, H. Kim, G. G. Yang, H. J. Lee, J. G. Kim, H. M. Lee, C. M. Koo, J. Lim*, and S. O. Kim*

ACS nano, 2021, 15 (6), 10058-10066

CO-AUTHOR

Sensors

2021

Structural Effectiveness of AgCl-decorated Ag Nanowires Enhancing Oxygen Reduction

S. Choi†, Y. Park†, J. Choi, C. Lee, H-S. Cho, C-H. Kim, J. Koo*, and H. M. Lee*

ACS Sustainable Chemistry & Engineering, 2021, 9 (22), 7519-7528

CO-AUTHOR

Electrocatalysis

2021

Hetero-Dimensional 2D Ti3C2TX MXene and 1D Graphene Nanoribbon Hybrids for Machine Learning-Assisted Pressure Sensors

H. J. Lee†, J. C. Yang†, J. Choi, J. Kim, G. S. Lee, S. P. Sasikala, G-H. Lee, S-H. K. Park, H. M. Lee, J. Y. Sim, S. Park*, and S. O. Kim*

ACS nano, 2021, 15 (6), 10347-10356

CO-AUTHOR

Sensors

2020

Mussel Inspired Highly Aligned Ti3C2TX MXene Film with Synergistic Enhancement of Mechanical Strength and Ambient Stability

G. S. Lee, T. Yun, H. Kim, I. H. Kim, J. Choi, S. H. Lee, H. J. Lee, H. S. Hwang, J. G. Kim, D-W. Kim, H. M. Lee, C. M. Koo, and S. O. Kim*

ACS nano, 2020, 14 (9), 11722-11732

CO-AUTHOR

Sensors

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대학원생 ·
학부연구생
모집

단국대학교 고분자시스템공학부 융합소재공학전공 계산 모델링 및 소재 설계 연구실(CAMD Lab)은 멀티스케일 시뮬레이션과 인공지능 기술을 활용하여 소재의 특성과 작동 메커니즘을 이해하고 새로운 소재를 설계하는 연구를 수행합니다.

멀티스케일 시뮬레이션 및 AI 기반 소재 설계를 통해 에너지 소재(촉매, 배터리, 센서 등) 및 기능성 유·무기 복합체 분야의 연구에 함께 참여할 열정적인 대학원생과 학부연구생을 모집합니다.

프로그래밍이나 컴퓨터 시뮬레이션 경험이 없어도 괜찮습니다. 새로운 분야에 대한 호기심과 배우고자 하는 열정이 있다면, 기초부터 함께 배우고 성장해 나갈 수 있습니다.

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Contact

Connect with CAMD Lab.

jungwoo.choi@dankook.ac.kr

Department of Materials Innovation Engineering
Dankook University
152 Jukjeon-ro, Suji-gu, Yongin-si, Gyeonggi-do 16890
Republic of Korea

Understanding Mechanisms through Modeling, Innovating Materials through Design.

Multiscale Simulation & AI.Mechanistic Understanding.Materials Design.

Jungwoo Choi (최정우)

Professional Experience

Education

Jungwoo Choi (최정우)

Realistic Simulations of Energy Materials Using Foundation Models and Electrode-Potential Learning

Interfacial Cooperation-Driven Volcano Shifts in Ammonia Decomposition Revealed by Reaction-Aware Machine Learning Simulations

Interfacial Cooperation–Driven Shifts of Volcano Relationships in Ammonia Decomposition

Engineering MnNiPx Cathode via Dual Role of Mn: Simultaneous Enhancement of Activity and Intermittent Operation Durability

Hierarchically Porous and Interconnected Ti3C2Tx MXene Networks via Interface-Directed Functionalization for Lithium-Sulfur Batteries

Optimizing Hybrid-phase IrO2 Catalysts with Ti for Enhanced Oxygen Evolution Reaction for Proton Exchange Membrane Water Electrolysis

Synergistic Composition and Surface Engineering of Ruthenium‐Cobalt Hydroxide Nanowires for Efficient Oxygen Evolution Catalysis

Improved thermal stability of NbCoSn half-Heusler compounds via Sb doping-induced complementary point defect evolution

Facet-Controlled Pt3M Alloys as Enhanced Catalysts for Ammonia Oxidation Reaction: A Combined Theoretical and Experimental Study

Controlling Mechanism of the Water–Gas Shift Reaction Activity Catalyzed by Au Single Atoms Supported on Multicomponent Oxides

To Elucidate the Effect of Alloying Elements for Enhanced Nitriding of Aluminum: A Multiscale Computational Study

Heterogeneous Structure of Ni–Mo Nanoalloys Decorated on MoOx for an Efficient Hydrogen Evolution Reaction Using Hydrogen Spillover

Electrical Resistivity Modification of Electrodeposited Mo and Mo-Co Nanowires for Interconnect Applications

The interfaces of Ag-rich and Cu-rich AgCu phases boost oxygen reduction activity

Gold Single-Atoms Confined at The CeOX-TiO2 Interfaces With Enhanced Low-Temperature Activity Toward CO Oxidation

Electrochemical Dealloying of Ni-rich Pt–Ni Nanoparticle Network for Robust Oxygen-Reduction Electrocatalysts

Polymer-Based Thermally Stable Chemiresistive Sensor for Real-Time Monitoring of NO2 Gas Emission

Effect of Intrinsic and Extrinsic Activity of Electrocatalysts on Anion Exchange Membrane Water Electrolyzer

Formulating Electronic Descriptors to Rationally Design Graphene-Supported Single-Atom Catalysts for Oxygen Electrocatalysis

Modified Dynamic Physical Model of Valence Change Mechanism Memristors

In Silico High-Throughput Screening of Ag-Based Electrocatalysts for Anion-Exchange Membrane Fuel Cells

Monodisperse Carbon Nitride Nanosheets as Multifunctional Additives for Efficient and Durable Perovskite Solar Cells

Multidimensional Ti3C2TX MXene Architectures via Interfacial Electrochemical Self-Assembly

Structural Effectiveness of AgCl-decorated Ag Nanowires Enhancing Oxygen Reduction

Hetero-Dimensional 2D Ti3C2TX MXene and 1D Graphene Nanoribbon Hybrids for Machine Learning-Assisted Pressure Sensors

Mussel Inspired Highly Aligned Ti3C2TX MXene Film with Synergistic Enhancement of Mechanical Strength and Ambient Stability

대학원생 ·학부연구생모집

Connect with CAMD Lab.

Understanding Mechanisms
through Modeling,

Innovating Materials through Design.

Multiscale Simulation & AI.
Mechanistic Understanding.
Materials Design.

대학원생 ·
학부연구생
모집