Publications

76 papers · 1,672 citations · h-index 20 (OpenAlex)

11 results · showing 1–11Order† equal contribution · * corresponding author · citation counts from OpenAlex, updated 2026-10-25

Yet to be published

3 manuscripts

[ ]
From Absolute Energies to Voltages: Validating a Reference-Corrected Distilled Cathode Potential
Young-Kwang Kim^†, Bogeun Park^†, Minkyu Park, Byung-Hyun Kim^*, and Minho Lee^*
Submitted
Energy Storage Methodology
[ ]
Dynamic Active Site Switching in Transition Metal-Decorated 2D Materials for Enhanced Oxygen Reduction Catalysis: From Computational Design to Experimental Validation
Taeyoung Jeong^†, Kwangsoo Kim^†, Byung-Hyun Kim^*, and Myeongjin Kim^*
In preparation
Green Hydrogen Methodology
[ ]
Data-driven Materials Discovery of Metal-doped 2D Transition Metal Dichalcogenide for Superior Hydrogen Evolution Reaction Electrocatalysts
Hyun Ju, Jehyun Lee, Myeongjin Kim^*, Byung-Hyun Kim^*, and Seung Woo Lee^*
In preparation
Green Hydrogen Methodology

2026

[73]
Sustainable Low-Valent Iridium Active Sites in Rhenium Doped Perovskite Iridates for Efficient Acidic Oxygen Evolution Reaction via Hybridized Reaction Pathways
SungJae Park^†, Jaekyum Kim^†, Daehee Yang^†, Jinkyu Lim^†, Seong Hyun Park, Min Gyu Choi, Kang Taek Lee, Jihye Lee, Ashishi Gaur, Ghulam Ali, Haryeon Baek, In-Hui Hwang, Mingony Kim, Kyung Yoon Chung, Jung Kyu Kim^*, Young-Min Kim^*, Byung-Hyun Kim^*, and HyukSu Han^*
Angewandte Chemie-International Edition e1466065 · IF 17.6, Q1, top 6.2% (JCR 2025) In press
In the news뉴시스
DOI: 10.1002/anie.1466065

2025

[53]
Exploring Materials Data through Collaboration: 2024 KRICT ChemDX Hackathon
Su-Hyun Yoo^*, Andre K. Y. Low, Jose Recatala-Gomez, Harikrishna Sahu, Chiho Kim, Joonyoung F. Joung, Hoje Chun, Katerina A. Christofidou, Joshua Berry, Michail Minotakis, Kisung Kang, Kwangsoo Kim, Gaheun Shin, Hyunwoo Jang, Sanghyuk Lee, Minkyu Park, Byung-Hyun Kim, Kihyun Shin, Jungho Shin, Aloysius Soon, Joshua Schrier^*, and Woosun Jang^*
Journal of Materials Informatics 5, 54 (2025) · IF 5.6, Q2, top 28.7% (JCR 2024)
DOI: 10.20517/jmi.2025.65Methodology

2024

[38]
Sampling Rare Events using Nanostructures for Universal Pt Neural Network Potential
Joonhee Kang^*, Byung-Hyun Kim, Min Ho Seo, and Jehyun Lee
Current Applied Physics 66, 110 (2024) · IF 2.4, Q3, top 53.4% (JCR 2023)
DOI: 10.1016/j.cap.2024.07.005
Cited by 6 works
Sampling Rare Events using Nanostructures for Universal Pt Neural Network Potential
From OpenAlex, which counts fewer citing works than Google Scholar.
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Methodology
[37]
Highly Reliable and Large-Scale Simulations of Promising Argyrodite Solid-State Electrolytes Using a Machine-Learned Moment Tensor Potential
Ji Hoon Kim, Byeongsun Jun, Yong Jun Jang, Sun Ho Choi, Seong Hyeon Choi, Sung Man Cho, Yong-Gu Kim,

2021

[22]
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^*, and Byungchan Han^*
Journal of Physical Chemistry Letters 12, 6000 (2021) · IF 6.5, Q1, top 6.8% (JCR 2020)
DOI: 10.1021/acs.jpclett.1c01140
Cited by 35 works
First-Principles Based Machine-Learning Molecular Dynamics for Crystalline Polymers with van der Waals Interactions
From OpenAlex, which counts fewer citing works than Google Scholar.
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Methodology

2019

[16]
Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation
Byung-Hyun Kim, Jolla Kullgren^*, Matthew J. Wolf, Kersti Hermansson^*, and Peter Broqvist^*
Frontiers in Chemistry 7, 203 (2019) · IF 3.8, Q2, top 31.1% (JCR 2018)
DOI: 10.3389/fchem.2019.00203
Cited by 15 works
Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation
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Chemical Conversion Methodology

2013

[11]
Effects of Suboxide Layers on the Electronic Properties of Si(100)/SiO₂ Interfaces: Atomistic Multi-scale Approach
Byung-Hyun Kim, Gyubong Kim^*, Kihoon Park, Mincheol Shin^*, Yong-Chae Chung, and Kwang-Ryeol Lee
Journal of Applied Physics 113, 073705 (2013) · IF 2.2, Q1, top 24.6% (JCR 2012)
DOI: 10.1063/1.4791706
Cited by 16 works
Effects of Suboxide Layers on the Electronic Properties of Si(100)/SiO₂ Interfaces: Atomistic Multi-scale Approach
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Semiconductors Methodology

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Yet to be published

3 manuscripts

[ ]
From Absolute Energies to Voltages: Validating a Reference-Corrected Distilled Cathode Potential
Young-Kwang Kim^†, Bogeun Park^†, Minkyu Park, Byung-Hyun Kim^*, and Minho Lee^*
Submitted
Energy Storage Methodology
[ ]
Dynamic Active Site Switching in Transition Metal-Decorated 2D Materials for Enhanced Oxygen Reduction Catalysis: From Computational Design to Experimental Validation
Taeyoung Jeong^†, Kwangsoo Kim^†, Byung-Hyun Kim^*, and Myeongjin Kim^*
In preparation
Green Hydrogen Methodology
[ ]
Data-driven Materials Discovery of Metal-doped 2D Transition Metal Dichalcogenide for Superior Hydrogen Evolution Reaction Electrocatalysts
Hyun Ju, Jehyun Lee, Myeongjin Kim^*, Byung-Hyun Kim^*, and Seung Woo Lee^*
In preparation
Green Hydrogen Methodology

2026

[73]

Sustainable Low-Valent Iridium Active Sites in Rhenium Doped Perovskite Iridates for Efficient Acidic Oxygen Evolution Reaction via Hybridized Reaction Pathways

SungJae Park^†, Jaekyum Kim^†, Daehee Yang^†, Jinkyu Lim^†, Seong Hyun Park, Min Gyu Choi, Kang Taek Lee, Jihye Lee, Ashishi Gaur, Ghulam Ali, Haryeon Baek, In-Hui Hwang, Mingony Kim, Kyung Yoon Chung, Jung Kyu Kim^*, Young-Min Kim^*, Byung-Hyun Kim^*, and HyukSu Han^*

Angewandte Chemie-International Edition e1466065 · IF 17.6, Q1, top 6.2% (JCR 2025) In press

In the news뉴시스

DOI: 10.1002/anie.1466065

2025

[53]

Exploring Materials Data through Collaboration: 2024 KRICT ChemDX Hackathon

Su-Hyun Yoo^*, Andre K. Y. Low, Jose Recatala-Gomez, Harikrishna Sahu, Chiho Kim, Joonyoung F. Joung, Hoje Chun, Katerina A. Christofidou, Joshua Berry, Michail Minotakis, Kisung Kang, Kwangsoo Kim, Gaheun Shin, Hyunwoo Jang, Sanghyuk Lee, Minkyu Park, Byung-Hyun Kim, Kihyun Shin, Jungho Shin, Aloysius Soon, Joshua Schrier^*, and Woosun Jang^*

Journal of Materials Informatics 5, 54 (2025) · IF 5.6, Q2, top 28.7% (JCR 2024)

DOI: 10.20517/jmi.2025.65Methodology

2024

[38]

Sampling Rare Events using Nanostructures for Universal Pt Neural Network Potential

Joonhee Kang^*, Byung-Hyun Kim, Min Ho Seo, and Jehyun Lee

Current Applied Physics 66, 110 (2024) · IF 2.4, Q3, top 53.4% (JCR 2023)

DOI: 10.1016/j.cap.2024.07.005Methodology

[37]

Highly Reliable and Large-Scale Simulations of Promising Argyrodite Solid-State Electrolytes Using a Machine-Learned Moment Tensor Potential

Ji Hoon Kim, Byeongsun Jun, Yong Jun Jang, Sun Ho Choi, Seong Hyeon Choi, Sung Man Cho, Yong-Gu Kim,

2021

[22]

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^*, and Byungchan Han^*

Journal of Physical Chemistry Letters 12, 6000 (2021) · IF 6.5, Q1, top 6.8% (JCR 2020)

DOI: 10.1021/acs.jpclett.1c01140Methodology

2019

[16]

Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation

Byung-Hyun Kim, Jolla Kullgren^*, Matthew J. Wolf, Kersti Hermansson^*, and Peter Broqvist^*

Frontiers in Chemistry 7, 203 (2019) · IF 3.8, Q2, top 31.1% (JCR 2018)

DOI: 10.3389/fchem.2019.00203Chemical Conversion Methodology

2013

[11]

Effects of Suboxide Layers on the Electronic Properties of Si(100)/SiO₂ Interfaces: Atomistic Multi-scale Approach

Byung-Hyun Kim, Gyubong Kim^*, Kihoon Park, Mincheol Shin^*, Yong-Chae Chung, and Kwang-Ryeol Lee

Journal of Applied Physics 113, 073705 (2013) · IF 2.2, Q1, top 24.6% (JCR 2012)

DOI: 10.1063/1.4791706Semiconductors Methodology

Publications

Yet to be published

From Absolute Energies to Voltages: Validating a Reference-Corrected Distilled Cathode Potential

Dynamic Active Site Switching in Transition Metal-Decorated 2D Materials for Enhanced Oxygen Reduction Catalysis: From Computational Design to Experimental Validation

Data-driven Materials Discovery of Metal-doped 2D Transition Metal Dichalcogenide for Superior Hydrogen Evolution Reaction Electrocatalysts

2026

Sustainable Low-Valent Iridium Active Sites in Rhenium Doped Perovskite Iridates for Efficient Acidic Oxygen Evolution Reaction via Hybridized Reaction Pathways

2025

Exploring Materials Data through Collaboration: 2024 KRICT ChemDX Hackathon

2024

Sampling Rare Events using Nanostructures for Universal Pt Neural Network Potential

Highly Reliable and Large-Scale Simulations of Promising Argyrodite Solid-State Electrolytes Using a Machine-Learned Moment Tensor Potential

2021

First-Principles Based Machine-Learning Molecular Dynamics for Crystalline Polymers with van der Waals Interactions

2019

Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation

2013

Effects of Suboxide Layers on the Electronic Properties of Si(100)/SiO2 Interfaces: Atomistic Multi-scale Approach

Yet to be published

From Absolute Energies to Voltages: Validating a Reference-Corrected Distilled Cathode Potential

Dynamic Active Site Switching in Transition Metal-Decorated 2D Materials for Enhanced Oxygen Reduction Catalysis: From Computational Design to Experimental Validation

Data-driven Materials Discovery of Metal-doped 2D Transition Metal Dichalcogenide for Superior Hydrogen Evolution Reaction Electrocatalysts

2026

Sustainable Low-Valent Iridium Active Sites in Rhenium Doped Perovskite Iridates for Efficient Acidic Oxygen Evolution Reaction via Hybridized Reaction Pathways

2025

Exploring Materials Data through Collaboration: 2024 KRICT ChemDX Hackathon

2024

Sampling Rare Events using Nanostructures for Universal Pt Neural Network Potential

Highly Reliable and Large-Scale Simulations of Promising Argyrodite Solid-State Electrolytes Using a Machine-Learned Moment Tensor Potential

2021

First-Principles Based Machine-Learning Molecular Dynamics for Crystalline Polymers with van der Waals Interactions

2019

Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation

2013

Effects of Suboxide Layers on the Electronic Properties of Si(100)/SiO2 Interfaces: Atomistic Multi-scale Approach

Active Learning-Driven Multi-Objective Design of High-Entropy Alloy Catalysts for Saline Water Electrolysis

Effects of Suboxide Layers on the Electronic Properties of Si(100)/SiO₂ Interfaces: Atomistic Multi-scale Approach

Effects of Suboxide Layers on the Electronic Properties of Si(100)/SiO₂ Interfaces: Atomistic Multi-scale Approach