Publications

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

85 results · showing 41–80Order† equal contribution · * corresponding author · citation counts from OpenAlex, updated 2026-10-27

2025

[45]
Interaction Study of Copper Ions and Polyvinyl Acetal (PVA) Brush during Copper Post-CMP Cleaning: Experimental and Density Functional Theory Study
Sanjay Bisht, Maheepal Yadav, Byung-Hyun Kim, Tae-Gon Kim^*, and Jin-Goo Park^*
Applied Surface Science 695, 162858 (2025) · IF 6.9, Q1, top 10.4% (JCR 2024)
DOI: 10.1016/j.apsusc.2025.162858
Cited by 9 works
Interaction Study of Copper Ions and Polyvinyl Acetal (PVA) Brush during Copper Post-CMP Cleaning: Experimental and Density Functional Theory Study
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Semiconductors
[44]
Enhanced Electrochemical Performance of Aqueous Zn-Ion Batteries Based on Na₂V₆O₁₆∙2H₂O Cathodes: Insights from DFT and Synchrotron X-ray Analysis
Younghee So^†, Huncheol Seo^†, Seung Hwan Lee^†, Eunseo Lee, Jinyoung Lee, Joonhee Kang, Young Yong Kim^*, Byung-Hyun Kim^*, and Sungwook Mhin^*
Journal of Materials Chemistry A 13, 8761 (2025) · IF 9.5, Q1, top 13.6% (JCR 2024)
In the news한겨레 · 아시아경제 · 뉴스H
DOI: 10.1039/D4TA08338E
Cited by 12 works
Enhanced Electrochemical Performance of Aqueous Zn-Ion Batteries Based on Na₂V₆O₁₆∙2H₂O Cathodes: Insights from DFT and Synchrotron X-ray Analysis
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[43]
Breakthrough Scalable Synthesis of Anti-coking Cs-Ni/CeO_x-Al₂O₃ Nanocatalysts for Optimal Dry Reforming Performance
Kyung Hee Oh, Shin Wook Kang, Jin Gyu Lee, Jung-Il Yang, Byung-Hyun Kim, Chang Seop Hong^*, and Ji Chan Park^*
Nano Research 18, 94907116 (2025) · IF 9.0, Q1, top 13.1% (JCR 2024)
DOI: 10.26599/NR.2025.94907116
Cited by 1 works
Breakthrough Scalable Synthesis of Anti-coking Cs-Ni/CeO_x-Al₂O₃ Nanocatalysts for Optimal Dry Reforming Performance
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Chemical Conversion
[42]
Optimizing KOH/cPVC Ratio for Improved CH₄ and CO₂ Adsorption Capacities of Porous Carbon Adsorbents
Phuong Uyen Do, Kwangsoo Kim, Byung-Hyun Kim, and Chan Hyun Lee^*
Chemistry of Materials 37, 1047 (2025) · IF 7.0, Q1, top 22.0% (JCR 2024)
DOI: 10.1021/acs.chemmater.4c02733
Cited by 7 works
Optimizing KOH/cPVC Ratio for Improved CH₄ and CO₂ Adsorption Capacities of Porous Carbon Adsorbents
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Chemical Conversion
[41]
Synergistic Configuration of Binary Rhodium Single Atoms in Carbon Nanofibers for High-Performance Alkaline Water Electrolyzer
Natarajan Logeshwaran^†, Gyuchan Kim^†, Pandiarajan Thangavel^†, Sun Seo Jeon, Kaliannan Thiyagarajan, Kampara Roopa Kishore, Hyunjoo Lee, Inseok Seo, Hongseok Yun, Sungho Lee^*, Byung-Hyun Kim^*, and Young Jun Lee^*
Advanced Science 12, 2413176 (2025) · IF 14.1, Q1, top 7.0% (JCR 2024)
In the news뉴시스 · 이데일리 · 한국대학신문 · 아시아경제
DOI: 10.1002/advs.202413176
Cited by 9 works
Synergistic Configuration of Binary Rhodium Single Atoms in Carbon Nanofibers for High-Performance Alkaline Water Electrolyzer
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2024

[40]
Activating the Mn Single Atomic Center for an Efficient Actual Active Site of the Oxygen Reduction Reaction by Spin-State Regulation
Kiwon Kim^†, Gyuchan Kim^†, Taeyoung Jeong, Wonyoung Lee, Yunho Yang, Byung-Hyun Kim, Bubryur Kim, Byeongyong Lee, Joonhee Kang^*, and Myeongjin Kim^*
Journal of the American Chemical Society 146, 34033 (2024) · IF 14.5, Q1, top 7.6% (JCR 2023)
DOI: 10.1021/jacs.4c13137
Cited by 137 works
Activating the Mn Single Atomic Center for an Efficient Actual Active Site of the Oxygen Reduction Reaction by Spin-State Regulation
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Green Hydrogen
[39]

2023

[33]
Unexpected Penetration of CO Molecule into Zeolitic Micropores Almost Plugged by CuCl via π-Complexation of CO-CuCl
Chan Hyun Lee^†^*, Kwangsoo Kim^†, Jisoo Kim, Kanghee Cho, Sang-Sup Han, Hyun Wook Kim, Ki Bong Lee, Byung-Hyun Kim, Jong Hyeok Park, Kyoungsoo Kim, and Jong-Ho Park^*
ACS Applied Materials & Interfaces 15, 27411 (2023) · IF 9.5, Q1, top 15.8% (JCR 2022)
DOI: 10.1021/acsami.3c04849
Cited by 8 works
Unexpected Penetration of CO Molecule into Zeolitic Micropores Almost Plugged by CuCl via π-Complexation of CO-CuCl
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Chemical Conversion
[32]

2022

[25]
Structure-Controlled Graphene Electrocatalysts for High-Performance H₂O₂ Production
Kyungbin Lee^†, Jeonghoon Lim^†, Michael J. Lee, Kun Ryu, Hoyoung Lee, Jin Young Kim, Hyunchul Ju, Hyun-Seok Cho, Byung-Hyun Kim, Marta C. Hatzell^*, Joonhee Kang^*, and Seung Woo Lee^*
Energy & Environmental Science 15, 2858 (2022) · IF 39.7, Q1, top 0.2% (JCR 2021) Inside Front Cover
DOI: 10.1039/D2EE00548D
Cited by 170 works
Structure-Controlled Graphene Electrocatalysts for High-Performance H₂O₂ Production
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Chemical Conversion

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
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Methodology
[21]
Unravelling the K-Promotion Effect in Highly Active and Stable Fe₅C₂ Nanoparticles for Catalytic Linear α-Olefin Production

2019

[17]
Facile Synthesis of a High Performance NiPd@CMK-3 Nanocatalyst for Mild Suzuki-Miyaura Coupling Reactions
Ji Chan Park^†, Aram Kim^†, Sanha Jang, Jung-Il Yang, Shin Wook Kang, Chan-Woo Lee, Byung-Hyun Kim^*, and Kang Hyun Park^*
ChemCatChem 11, 991 (2019) · IF 4.5, Q2, top 28.7% (JCR 2018)
DOI: 10.1002/cctc.201801872
Cited by 11 works
Facile Synthesis of a High Performance NiPd@CMK-3 Nanocatalyst for Mild Suzuki-Miyaura Coupling Reactions
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Chemical Conversion
[16]
Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation
Byung-Hyun Kim

2018

[15]
Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Biaxial Strain
Byung-Hyun Kim^†, Mina Park^†, Gyubong Kim, Kersti Hermansson, Peter Broqvist, Heon-Jin Choi, and Kwang-Ryeol Lee^*
Journal of Physical Chemistry C 122, 15297 (2018) · IF 4.5, Q1, top 18.8% (JCR 2017)
DOI: 10.1021/acs.jpcc.8b02239
Cited by 13 works
Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Biaxial Strain
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Semiconductors

2016

[14]
Functionalization Effect on a Pt/carbon Nanotube Composite Catalyst: A first-principles Study
Byung-Hyun Kim, Kwang-Ryeol Lee, Yong-Chae Chung, and Mina Park^*
Physical Chemistry Chemical Physics 18, 22687 (2016) · IF 4.4, Q1, top 15.7% (JCR 2015)
DOI: 10.1039/C5CP07737K
Cited by 14 works
Functionalization Effect on a Pt/carbon Nanotube Composite Catalyst: A first-principles Study
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Green Hydrogen

2013

[13]
Reactive Molecular Dynamic Simulations of Early Stage of Wet Oxidation of Si (001) Surface
Mauludi Ariesto Pamungkas, Byung-Hyun Kim, and Kwang-Ryeol Lee^*
Journal of Applied Physics 114, 073506 (2013) · IF 2.2, Q1, top 24.6% (JCR 2012)
DOI: 10.1063/1.4818941
Cited by 12 works
Reactive Molecular Dynamic Simulations of Early Stage of Wet Oxidation of Si (001) Surface
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Semiconductors
[12]
A Molecular Dynamics Simulation Study on the Initial Stage of Si(001) Oxidation under Biaxial Strain
Haining Cao, Mauludi Ariesto Pamungkas, Byung-Hyun Kim, and Kwang-Ryeol Lee^*
Journal of Nanoscience and Nanotechnology 13, 1074 (2013)
DOI: 10.1166/jnn.2013.6120

2012

[10]
Effects of Interfacial Bonding in the Si-Carbon Nanotube Nanocomposite: A Molecular Dynamics Approach
Byung-Hyun Kim^*, Kwang-Ryeol Lee, Yong-Chae Chung, and June Gunn Lee
Journal of Applied Physics 112, 044312 (2012) · IF 2.2, Q2, top 29.2% (JCR 2011)
DOI: 10.1063/1.4748133
Cited by 12 works
Effects of Interfacial Bonding in the Si-Carbon Nanotube Nanocomposite: A Molecular Dynamics Approach
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Semiconductors
[9]
Interfacial Reaction-Dominated Full Oxidation of 5 nm Diameter Silicon Nanowires
Ilsoo Kim, Tae-Eon Park, Ki-Young Lee, Ryong Ha, Byung-Hyun Kim, Yong-Chae Chung, Kwang-Ryeol Lee, and Heon-Jin Choi

2011

[8]
Atomic-Scale Simulations of Early Stage of Oxidation of Vicinal Si(001) Surfaces Using a Reactive Force-Field Potentials
Kyung-Han Yun, Yubin Hwang, Heechae Choi, Eung-Kwan Lee, Geunsup Yoon, Byung-Hyun Kim, and Yong-Chae Chung^*
Japanese Journal of Applied Physics 50, 10PF01 (2011) · IF 1.0, Q3, top 64.0% (JCR 2010)
DOI: 10.1143/JJAP.50.10PF01
Cited by 1 works
Atomic-Scale Simulations of Early Stage of Oxidation of Vicinal Si(001) Surfaces Using a Reactive Force-Field Potentials
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Semiconductors
[7]
Stress Evolution during the Oxidation of Silicon Nanowires in the Sub-10 nm Diameter Regime
Byung-Hyun Kim, Mauludi Ariesto Pamungkas, Mina Park, Gyubong Kim

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Publications

2025

Interaction Study of Copper Ions and Polyvinyl Acetal (PVA) Brush during Copper Post-CMP Cleaning: Experimental and Density Functional Theory Study

Enhanced Electrochemical Performance of Aqueous Zn-Ion Batteries Based on Na2V6O16∙2H2O Cathodes: Insights from DFT and Synchrotron X-ray Analysis

Breakthrough Scalable Synthesis of Anti-coking Cs-Ni/CeOx-Al2O3 Nanocatalysts for Optimal Dry Reforming Performance

Optimizing KOH/cPVC Ratio for Improved CH4 and CO2 Adsorption Capacities of Porous Carbon Adsorbents

Synergistic Configuration of Binary Rhodium Single Atoms in Carbon Nanofibers for High-Performance Alkaline Water Electrolyzer

2024

Activating the Mn Single Atomic Center for an Efficient Actual Active Site of the Oxygen Reduction Reaction by Spin-State Regulation

2023

Unexpected Penetration of CO Molecule into Zeolitic Micropores Almost Plugged by CuCl via π-Complexation of CO-CuCl

2022

Structure-Controlled Graphene Electrocatalysts for High-Performance H2O2 Production

2021

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

Unravelling the K-Promotion Effect in Highly Active and Stable Fe5C2 Nanoparticles for Catalytic Linear α-Olefin Production

2019

Facile Synthesis of a High Performance NiPd@CMK-3 Nanocatalyst for Mild Suzuki-Miyaura Coupling Reactions

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

2018

Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Biaxial Strain

2016

Functionalization Effect on a Pt/carbon Nanotube Composite Catalyst: A first-principles Study

2013

Reactive Molecular Dynamic Simulations of Early Stage of Wet Oxidation of Si (001) Surface

A Molecular Dynamics Simulation Study on the Initial Stage of Si(001) Oxidation under Biaxial Strain

2012

Effects of Interfacial Bonding in the Si-Carbon Nanotube Nanocomposite: A Molecular Dynamics Approach

Interfacial Reaction-Dominated Full Oxidation of 5 nm Diameter Silicon Nanowires

2011

Atomic-Scale Simulations of Early Stage of Oxidation of Vicinal Si(001) Surfaces Using a Reactive Force-Field Potentials

Stress Evolution during the Oxidation of Silicon Nanowires in the Sub-10 nm Diameter Regime

2025

Interaction Study of Copper Ions and Polyvinyl Acetal (PVA) Brush during Copper Post-CMP Cleaning: Experimental and Density Functional Theory Study

Enhanced Electrochemical Performance of Aqueous Zn-Ion Batteries Based on Na2V6O16∙2H2O Cathodes: Insights from DFT and Synchrotron X-ray Analysis

Breakthrough Scalable Synthesis of Anti-coking Cs-Ni/CeOx-Al2O3 Nanocatalysts for Optimal Dry Reforming Performance

Optimizing KOH/cPVC Ratio for Improved CH4 and CO2 Adsorption Capacities of Porous Carbon Adsorbents

Synergistic Configuration of Binary Rhodium Single Atoms in Carbon Nanofibers for High-Performance Alkaline Water Electrolyzer

2024

Activating the Mn Single Atomic Center for an Efficient Actual Active Site of the Oxygen Reduction Reaction by Spin-State Regulation

2023

Unexpected Penetration of CO Molecule into Zeolitic Micropores Almost Plugged by CuCl via π-Complexation of CO-CuCl

2022

Structure-Controlled Graphene Electrocatalysts for High-Performance H2O2 Production

2021

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

Unravelling the K-Promotion Effect in Highly Active and Stable Fe5C2 Nanoparticles for Catalytic Linear α-Olefin Production

2019

Facile Synthesis of a High Performance NiPd@CMK-3 Nanocatalyst for Mild Suzuki-Miyaura Coupling Reactions

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

2018

Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Biaxial Strain

2016

Functionalization Effect on a Pt/carbon Nanotube Composite Catalyst: A first-principles Study

2013

Reactive Molecular Dynamic Simulations of Early Stage of Wet Oxidation of Si (001) Surface

A Molecular Dynamics Simulation Study on the Initial Stage of Si(001) Oxidation under Biaxial Strain

2012

Effects of Interfacial Bonding in the Si-Carbon Nanotube Nanocomposite: A Molecular Dynamics Approach

Interfacial Reaction-Dominated Full Oxidation of 5 nm Diameter Silicon Nanowires

2011

Atomic-Scale Simulations of Early Stage of Oxidation of Vicinal Si(001) Surfaces Using a Reactive Force-Field Potentials

Stress Evolution during the Oxidation of Silicon Nanowires in the Sub-10 nm Diameter Regime

Time-Efficient Atmospheric Water Harvesting using Fluorophenyl Oligomer Incorporated MOFs

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

Coordination Engineering of N, O Co-Doped Cu Single Atom on Porous Carbon for High Performance Zinc Metal Anodes

Novel Solid-State Synthesis of Surfactant- and Solvent-free Pd Tetrahedron Nanocatalysts

Highly Efficient Water-splitting Electrodes with Stable Operation at 3 A cm-2 in Alkaline Media through Molecular Linker Assembly-induced All-in-one Structured NiMo and NiFe Electrocatalysts

An Electrochemically Active Textile Current Collector with a High Areal Capacity and a Strong Energy Recovery Effect Using an Interfacial Interaction Assembly

Structure-Controlled Carbon Hosts for Dendrite-Free Aqueous Zinc Batteries

Rational Design of a Stable Fe-rich Ni-Fe Layered Double Hydroxide for the Industrially Relevant Dynamic Operation of Alkaline Water Electrolyzers

Electrochemical Partial Reduction of Ni(OH)2 to Ni(OH)2/Ni via Coupled Oxidation of an Interfacing NiAl Intermetallic Compound for Robust Hydrogen Evolution

Colossal Dielectric Perovskites of Calcium Copper Titanate(CaCu3Ti4O12) with Low-Iridium Dopants Enables Ultrahigh Mass Activity for the Acidic Oxygen Evolution Reaction

Crucial Role of Alkali Metal Ions and Si/Al ratio in Selective Adsorption of 1-Octene using Faujasite Zeolites

A New Automated Synthesis of a Coke-resistant Cs-promoted Ni-supported Nanocatalyst for Sustainable Dry Reforming of Methane

A 3D Hierarchical Host with Enhanced Sodiophilicity Enabling Anode-Free Sodium-Metal Batteries

Role of Surface Steps in Activation of Surface Oxygen Sites on Ir Nanocrystals for Oxygen Evolution Reaction in Acidic Media

Understanding Synergistic Metal-Oxide Interactions of in situ Exsolved Metal Nanoparticles on a Pyrochlore Oxide Support for Enhanced Water Splitting

Sorption-Enhanced Thin Film Composites with Metal-Organic Polyhedral Nanocages for CO2 Separation

Enhanced Electrochemical Performance of Aqueous Zn-Ion Batteries Based on Na₂V₆O₁₆∙2H₂O Cathodes: Insights from DFT and Synchrotron X-ray Analysis

Breakthrough Scalable Synthesis of Anti-coking Cs-Ni/CeO_x-Al₂O₃ Nanocatalysts for Optimal Dry Reforming Performance

Optimizing KOH/cPVC Ratio for Improved CH₄ and CO₂ Adsorption Capacities of Porous Carbon Adsorbents

Structure-Controlled Graphene Electrocatalysts for High-Performance H₂O₂ Production

Unravelling the K-Promotion Effect in Highly Active and Stable Fe₅C₂ Nanoparticles for Catalytic Linear α-Olefin Production

Enhanced Electrochemical Performance of Aqueous Zn-Ion Batteries Based on Na₂V₆O₁₆∙2H₂O Cathodes: Insights from DFT and Synchrotron X-ray Analysis

Breakthrough Scalable Synthesis of Anti-coking Cs-Ni/CeO_x-Al₂O₃ Nanocatalysts for Optimal Dry Reforming Performance

Optimizing KOH/cPVC Ratio for Improved CH₄ and CO₂ Adsorption Capacities of Porous Carbon Adsorbents

Structure-Controlled Graphene Electrocatalysts for High-Performance H₂O₂ Production

Unravelling the K-Promotion Effect in Highly Active and Stable Fe₅C₂ Nanoparticles for Catalytic Linear α-Olefin Production

Highly Efficient Water-splitting Electrodes with Stable Operation at 3 A cm^-2 in Alkaline Media through Molecular Linker Assembly-induced All-in-one Structured NiMo and NiFe Electrocatalysts

Electrochemical Partial Reduction of Ni(OH)₂ to Ni(OH)₂/Ni via Coupled Oxidation of an Interfacing NiAl Intermetallic Compound for Robust Hydrogen Evolution

Colossal Dielectric Perovskites of Calcium Copper Titanate(CaCu₃Ti₄O₁₂) with Low-Iridium Dopants Enables Ultrahigh Mass Activity for the Acidic Oxygen Evolution Reaction

Sorption-Enhanced Thin Film Composites with Metal-Organic Polyhedral Nanocages for CO₂ Separation

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