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Publications

2025

Accelerating Materials Discovery Through Sparse Gaussian Process Machine Learning Potentials

Miran Ha, Saeed Pourasad, Chang Woo Myung, Kwang S. Kim, Accounts of Chemical Research, Accepted (2025)

Synergistic Fe–Si Dual-Site Pathway Engineering in Biomass-derived Carbon Matrix for High-Performance Oxygen Reduction Reaction

Min Su Cho, Yanmei Zang, Sung Joon Park, Byung Sun Ahn, Hojin Lee, Ashishi Gaur, Ghulam Ali, Mingony Kim, Kyung Yoon Chung, Sungbin Park, Yung-Eun Sung, Daehae Kim, Ki Jae Kim, Chang Woo Myung, HyukSu Han, Carbon Energy, Accepted (2025)

Breaking the CO Bridge Trap: Boron–Transition Metal Trimer Cluster for Efficient C–C Coupling in CO2 Reduction

Yanmei Zang, Baibiao Huang, Ying Dai, Yandong Ma*, Chang Woo Myung*, J. Mater. Chem., 13, 33705 (2025)

Hybrid Quantum--Classical Machine Learning Potential with Variational Quantum Circuits

Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung*, arXiv:2508.04098 (2025).

A Bayesian Committee Machine-based Force Field for Organic Nitrogen Compounds

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Hyun Gyu Park†, Gi Beom Sim†, Jung Woon Yang, Soohaeng Yoo Willow*, David ChangMo Yang*, Chang Woo Myung*, J. Phys. Chem. A, 129, 8170–8177 (2025)

Temperature-independent emission in a [(CH3)3NPh]2MnBr4 single crystal analogous to thermally activated delayed fluorescence

Mutibah Alanazi†, Atanu Jana†, Won Woong Choi†, David ChangMo Yang, Robert A. Taylor*, Chang Woo Myung*, Youngsin Park*, Appl. Mater. Today., 44, 102763 (2025)

A Sparse Bayesian Committee Machine Potential for Oxygen-containing Organic Compounds

Soohaeng Yoo Willow†, Seungwon Kim†, David ChangMo Yang, Miran Ha, Amir Hajibabaei, Jung Woon Yang, Kwang S. Kim*, Chang Woo Myung*, Chem. Phys. Rev., 6, 021401 (2025)

Machine Learning Nonadiabatic Dynamics: Eliminating Phase Freedom of Nonadiabatic Couplings with the State-Interaction State-Averaged Spin-Restricted Ensemble-Referenced Kohn-Sham Approach

Sung Wook Moon, Soohaeng Yoo Willow, Tae Hyeon Park, Seung Kyu Min*, Chang Woo Myung*, J. Chem. Theory Comput., 21, 1521–1529 (2025)

News : 성균관대 명창우 교수 공동연구팀, 머신러닝 기반 새로운 분자 시뮬레이션 기법 개발 (핀포인트뉴스)

Back-End-of-Line-Compatible Passivation of Sulfur Vacancies in MoS2 Transistors Using Electron Withdrawing Benzenethiol

Haksoon Jung†, Mingyu Kim†, Yongwoo Lee, Gi Beom Sim, Hyeonho Gu, Sumin Hong, Sanghyun Lee, Jaehyun Lee, Donghyeop Lee, Taoyu Zou, Kibum Kang, Chang Woo Myung, Yong-Young Noh*, Jimin Kwon*, ACS Nano, 19, 6069–6078 (2025)

2024

Sparse Gaussian Process Based Machine Learning First Principles Potential for Materials Simulations: Application to Batteries, Solar Cells, Catalysts, and Macromolecular Systems

Soohaeng Yoo Willow†, Amir Hajibabaei†, Miran Ha†, David ChangMo Yang†, Chang Woo Myung†, Seung Kyu Min†, Geunsik Le†, Kwang S. Kim*, Chem. Phys. Rev., 5, 041307 (2024).

Machine Learning Nonadiabatic Dynamics: Eliminating Phase Freedom of Nonadiabatic Couplings with the State-Intraction State-Averaged Spin-Restricted Ensemble-Referenced Kohn-Sham Approach

Sung Wook Moon, Soohaeng Yoo Willow, Tae Hyeon Park, Seung Kyu Min*, Chang Woo Myung*, arXiv:2410.22801 (2024).

Active Sparse Bayesian Committee Machine Potential for Isothermal-Isobaric Molecular Dynamics Simulations

S. Y. Willow, D. G. Kim, R. Sundheep, A. Hajibabaej, K. S. Kim, C. W. Myung*, Phys. Chem. Chem. Phys. (PCCP 2023 Emerging Investigators), 26, 22073-22082 (2024).

News : 성균관대, 대규모 원자 모델링 AI 개발 (뉴시스)

Exploring Direct Electrochemical Fischer–Tropsch Chemistry of C1–C7 Hydrocarbons via Perimeter Engineering of Au–SrTiO3 Catalyst

J. H. Yang†, G. B. Sim†, S. J. Park, C. W. Myung*, Y. Sohn*, Adv. Energy Mater., 14, 2402062 (2024).

News : 성균관대-충남대 연구팀, 온실가스 이산화탄소→유용한 탄화수소 친환경 전환 기술 개발 (뉴데일리)

Electrochemical Fisher-Tropsch chemistry across transition metals: a paradigm shift in sustainable liquid fuel production

S. Y. Hwang†, J. Y. Maeng†, I. Yoon, C. W. Myung, C. K. Rhee, Y. Sohn*, Nano Energy, 128, 109881 (2024).

Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters

B. X. Shi, D. J. Wales, A. Michaelides*, C. W. Myung*, J. Chem. Theory Comput., 20, 5306–5316 (2024)

A Bayesian Committee Machine Potential for Oxygen-containing Organic Compounds

Seungwon Kim, D. ChangMo Yang,
Soohaeng Yoo Willow*, Chang Woo Myung*, arXiv:2403.01158 (2024)

A Bayesian Committee Machine Potential for Organic Nitrogen Compounds

H. G. Park, S. Y. Willow, D. C. Yang*, C. W. Myung*, arXiv:2402.17132 (2024).

A Sparse Bayesian Committee Machine Potential for Hydrocarbons

S. Y. Willow, G. S. Kim, M. Ha, A. Hajibabaei, C. W. Myung*, arXiv:2402.14497 (2024).

2023

Bimetallic UiO-66(Zr/Ti)-Ionic Liquid Grafted Fillers with Intensified Lewis Acidity for High-Performance Composite Solid Electrolytes

J. W. Ho, J. Choi, D. G. Kim, C. Ha, J. K. Koo, M. G. Nam, J. Kim, J. H. Lee, M. Kim, M.-W. Moon, M. J. Park, Y. J. Kim, C. W. Myung, M. Lee*, P. J. Yoo*, Adv. Funct. Mater., 34, 2308250 (2023)

Unlocking long-chain hydrocarbons (C2-7) via direct electrochemical CO2 and CO reduction on balanced Au/Ni electrodes

Y. J. Kim†, J. Y. Maeng†, S. Y. Hwang†, J. H. Yang, I. Yoon, C. W. Myung, C. K. Rhee, Y. Sohn*, Nano Energy, 118, 108995 (2023).

Unlocking the potential of gallium for electrochemical CO2 reduction and the role of overlayer nickel for C-C coupling pathways

Y. J. Kim, G. Yun, J. Y. Maeng, H. J. Jang, I. Yoon, C. W. Myung, C. K. Rhee, Y. Sohn*, J. Ind. Eng. Chem., 126, 317 (2023).

Electrochemical CO2/CO Reduction and C–C Coupling Path for Mimicking Fischer–Tropsch Synthesis over Cadmium Electrodes

J. Y. Maeng, S. Y. Hwang, Y. J. Kim, I. Yoon, C. W. Myung, C. K. Rhee, Y. Sohn*, J. Phys. Chem. C, 127, 24, 11448-11461 (2023).

2022

Electrocatalytic CO2 reduction reaction over group 15 bismuth and antimony film electrodes: What makes difference?

H. J. Jang, J. Y. Maeng, Y. J. Kim, I. Yoon, C. W. Myung, C. K. Rhee, Y. Sohn*, Journal of CO2 Utilization, 64, 102202 (2022).

Challenges, Opportunities, and Prospects in Metal Halide Perovskites from Theoretical and Machine Learning Perspectives

C. W. Myung∗, A. Hajibabaei, J. Cha, M. Ha, & K. S. Kim*, Adv. Energy Mater. 12, 2202279 (2022).

News : 충남대 명창우 교수, ‘Advanced Energy Materials’ 논문 게재 (충청뉴스)

Upconversion and multiexciton generation in organic Mn(II) complex boost the quantum yield to > 100%

A. Jana, C. W. Myung, V. G. Sree & Kwang S. Kim*, Mater. Chem. Front., 6, 3102-3114 (2022).

News : 충남대 명창우 교수, ‘Materials Chemistry Frontiers’ 논문 게재 (충청뉴스)

Tracking single adatoms in liquid in a transmission electron microscope

N. Clark, D. J. Kelly, M. Zhou, Y. Zhou, C. W. Myung, D. G. Hopkinson, C. Schran, A. Michaelides, R. Gorbachev*, S. J. Haigh*, Nature, 609, 942–947 (2022).

Al-doping driven suppression of capacity and voltage fadings in 4d-element containing Li-ion-battery cathode materials: machine learning and density functional theory

M. Ha, A. Hajibabaei, D. Y. Kim, A. N. Singh, J. Yun, C. W. Myung*, & K. S. Kim*, Adv. Energy Mater. 12, 2201497 (2022).

Prediction of a supersolid phase in high-pressure deuterium

C. W. Myung, B. Hirshberg* & M. Parrinello*, Phys. Rev. Lett. 128, 045301 (2022).

2021

Sparse Gaussian process potentials: Application to lithium diffusivity in superionic conducting solid electrolytes

A. Hajibabaei, C. W. Myung, & K. S. Kim*, Phys. Rev. B 103, 214102 (2021).

Two Liquid–Liquid Phase Transitions in Confined Water Nanofilms

S. Pourasad, A. Hajibabaei, C. W. Myung & K. S. Kim, J. Phys. Chem. Lett. 12, 4786 (2021).

Tuning metal single atoms embedded in NxCy moieties toward high-performance electrocatalysis

M. Ha, D. Y. Kim, M. Umer, V. Gladkikh, C. W. Myung*, Kwang S. Kim*, Energy Environ. Sci. 14, 3455 (2021).

2020

Anharmonicity‐Driven Rashba Cohelical Excitons Break Quantum Efficiency Limitation

C. W. Myung* & K. S. Kim*, Adv. Mater. 33, 2005400 (2021).

Unfolding the Influence of Metal Doping on Properties of CsPbI3 Perovskite

S. Kajal, J. Kim, Y. S. Shin, A. N. Singh, C. W. Myung, J. Y. Kim & K. S. Kim , Small Methods 2000296 (2020).

Immiscible bi-metal single-atoms driven synthesis of electrocatalysts having superb mass-activity and durability

M. Harzandi, S. Shadman, M. Ha, C. W. Myung*, D. Y. Kim, H. J. Park, S. Sultan, W. Lee, P. Thangavel, W. J. Byun, S.-H. Lee, J. N. Tiwari*, T. J. Shin, Z. Lee, J. S. Lee, K. S. Kim*, Applied Catalysis B: Environmental 270, 118896 (2020).

Efficient electron extraction of SnO2 electron transport layer for lead halide perovskite solar cell

J. Kim, Kwang S. Kim*, & C. W. Myung* npj Computational Mater. 6, 100 (2020).

Machine Learning for Predicting the Band Gaps of ABX3 Perovskites from Elemental Properties

V. Gladkikh, D. Y. Kim, A. Hajibabaei, A. Jana, C. W. Myung, K. S. Kim, J. Phys. Chem. C 124, 8905-8918 (2020).

Enhanced photoluminescence quantum yield of MAPbBr3 nanocrystals by passivation using graphene

Y. Park†, A. Jana†, C. W. Myung†, T. S. Yoon, T. J. Puchtler, C. C. Kocher, R. A. Taylor & K. S. Kim, Nano Research 13, 932–938 (2020).

2019

Superb water splitting activity of the electrocatalyst Fe3Co(PO4)4 designed with computation-aid

S. Sultan, M. Ha, D. Y. Kim, J. N. Tiwari*, C. W. Myung*, A. Meena, T. J. Shin, K. H. Chae, & K. S. Kim*, Nat. Commun. 10, 5195 (2019).

A thermally stable, barium-stabilized α-CsPbI3 perovskite for optoelectronic devices

S. Kajal, G.-H. Kim, C. W. Myung, J. Kim, Y. Shin, J. Jeong, A. Jana, J. Y. Kim, Kwang S. Kim, J. Mater. Chem. A 7, 21740-21746 (2019).

High-performance hydrogen evolution by Ru single-atoms and nitrided-Ru nanoparticles implanted on N-doped graphitic sheet

J. N. Tiwari, A. M. Harzandi, M. Ha, S. Sultan, C. W. Myung, H. J. Park, D. Y. Kim, P. Thangavel, A. N. Singh, P. Sharma, S. S. Chandrasekaran, F. Salehnia, J.-W. Jang, H. S. Shin, Z. Lee & Kwang S. Kim, Adv. Ener. Mater. 9, 1900931 (2019).

Single Atoms and Clusters Based Nano-Materials for Hydrogen Evolution, Oxygen Evolution Reactions, and full Water Splitting

S. Sultan, J. N. Tiwari, A. N. Singh, S. Zhumagali, M. Ha, C. W. Myung, P. Thangavel, K. S. Kim, Adv. Ener. Mater. 9, 1900624 (2019).

2018

La-doped BaSnO3 electron transport layer for perovskite solar cells

C. W. Myung, G. Lee & K. S. Kim, J. Mater. Chem. A 6, 23071-23077 (2018).

Ambient-stable cubic-phase hybrid perovskite reaching the shockley-queisser fill factor limit via hydrazinium chloride additive-assisted process

T. Yoon†, G.-H. Kim†, C. W. Myung†, S. Kajal, J. Jeong, J. Y. Kim & K. S. Kim, ACS Appl. Energy Mater. 1, 5865-5871 (2018).

Highly hydrophobic fluorographene based system as an interlayer for electron transport in organic-inorganic perovskite solar cells

S. Javaid, C. W. Myung, B. Rakshit, K. S. Kim & G. Lee, J. Mater. Chem. A 6, 18635-18640 (2018).

Rashba-Dresselhaus effect in inorganic/organic lead iodide perovskite interfaces

C. W. Myung, S. Javaid, K. S. Kim & G. Lee, ACS Energy Lett. 3, 1294-1300 (2018).

Multicomponent electrocatalyst with ultralow Pt loading and high hydrogen evolution activity

J. N. Tiwari, S. Sultan, C. W. Myung, T. Yoon, N. Li, M. Ha, A. M. Harzandi, H. J. Park, D. Y. Kim, S. S. Chandrasekaran, W. G. Lee, V. Vij, H. Kang, T. J. Shin, H. S. Shin, G. Lee, Z. Lee & K. S. Kim, Nat. Energy 3, 773–782 (2018).

A new perspective on the role of A-site cations in perovskite solar cells

C. W. Myung, J. Yun, G. Lee & K. S. Kim, Adv. Energy Mater. 8, 1702898 (2018).

2017

Organic cation steered interfacial electron transfer within organic–inorganic perovskite solar cells

S. Javaid†, C. W. Myung†, J. Yun, G. Lee & K. S. Kim, J. Mater. Chem. A 6,4305 (2018).

Anomalous Ambipolar Transport of Organic Semiconducting Crystals via Control of Molecular Packing Structures

B. Park, K. Kim, J. Park, H. Lim, P. T. Lanh, A. Jang, C. Hyun, C. W. Myung, S. Park, J. W. Kim, K. S. Kim, H. S. Shin, G. Lee, S. H. Kim, C. E. Park & J. K. Kim, ACS Appl. Mater. Interfaces 9, 27839-27846 (2017).

Graphene and graphene analogs toward optical, electronic, spintronic, green-chemical, energy-material, sensing, and medical applications

M. R. Rezapour†, C. W. Myung†, J. Yun, A. Ghassami, N. Li, S. U. Yu, A. Hajibabaei, Y. Park & K. S. Kim, ACS Appl. Mater. Interfaces 9, 24393-24406 (2017).

Two-dimensional excitonic photoluminescence in graphene on a Cu surface

Y. Park†, Y. S. Kim†, C. W. Myung†, R. A. Taylor, C. C. S. Chan, B. P. L. Reid, T. J. Puchtler, R. J. Nicholas, L. T. Singh, G. Lee, C.-C. Hwang, C.-Y. Park & K. S. Kim, ACS Nano 11, 3207-3212 (2017).

Graphene edges and beyond: temperature driven structures and electromagnetic properties

C. Hyun, J. Yun, W. J. Cho, C. W. Myung, J. Park, G. Lee, Z. Lee, K. Kim & K. S. Kim, ACS Nano 9, 4669-4674 (2015).