"Comparative Study of CO2 Diffusion in Multiple Metal-Organic Frameworks via Neural Network Potential Molecular Dynamics Simulation"

JeongMin Shin, Sangbaek Park*, JinHyeok Cha*, Journal of the Korean Society for Precision Engineering, (accepted), 2025

"Retention of Vertically Aligned Carbon Nanotubes Enables Efficient Thermal Pathways in PDMS-Based Composites"

JinHyeok Cha*, Asuka Miura, Suguru Noda, Junichiro Shiomi, JeongMin Shin, Shohei Chiashi*, Maruyama Shigeo*, Composites Part A: Applied Science and Manufacturing, (accepted), 2025 (IF:8.9, JCR: 9.2% )

"Molecular Insights into Co-Solvent and Water Duality in Amine-Based CO₂ Absorption via Neural Network-Based Atomistic Simulations"

Hyeonwoo Kim, Choah Kwon, Hyeri Yoo, Jihye Baek, Dongwhi Kim, JinHyeok Cha*, Sangtae Kim*, Chemical Engineering Journal, 2025 (IF:13.2, JCR: 3.0% )

"Confining Li⁺ solvation in core-shell metal-organic frameworks for stable lithium metal batteries at 100 °C"

Minh Hai Nguyễn†, JeongMin Shin†, Mee-Ree Kim, JinHyeok Cha*, and Sangbaek Park*, Nano-Micro Letters, (accepted), 2025 (IF:36.3, JCR: 1.0% )

"Functional Group-Dependent Proton Conductivity of Phosphoric Acid-Doped Ion-Pair Coordinated Polymer Electrolytes: A Molecular Dynamics Study"

Hyeonju Lee, William A. Goddard III, JinHyeok Cha, Won Jae Choi*, Seung Hyo Noh*, Hyeyoung Shin*, Hyungjun Kim*, The Journal of Physical Chemistry B, 127, 8993-8999, 2023

"Improving the oxidative stability of gel polymer electrolytes for lithium metal batteries"

JinHyeok Cha†*, Kyungju Nam†, Jihye Baek*, Samuel Seo, Kyuju Kwak, Ji-Wan Kim, Wonkeun Kim, Kyoung Han Ryu, Dong-Won Kim, Eunji Kwon*, Journal of Materials Chemistry A, 11(26), 14180-14186, 2023

"Theoretical study on enhancement of heat transfer of nanofluids with functionalized graphene flakes in confined nanopipe system"

Eun Min Go†,  Eunhye Shin†, Changil Son†, Jiseok Lee*, JinHyeok Cha*, Sang Kyu Kwak*, Journal of Industrial and Engineering Chemistry, 119, 395-403, 2023

"Adsorption selectivity of TiCl4 precursor on Pt surfaces for atomic layer deposition by density functional theory"

Jihye Baek†, Kyungju Nam†, Jung-yeon Park, JinHyeok Cha*, Applied Surface Science, 606, 154695, 2022

"Evaluation of the Electrochemical Stability, Interfacial Reaction, and Molecular Behavior of Ether-Functionalized Pyrrolidinium as Novel Electrolyte for Lithium Metal Battery by Quantum and Molecular Dynamics Simulations"

Kyungju Nam†, Jihye Baek†, Samuel Seo, Kyuju Kwak, JinHyeok Cha*, Applied Surface Science, 600, 154077, 2022

"Penetration of hydrogen into polymer electrolyte membrane for automotive fuel cells by quantum and molecular dynamics simulations"

Jinhyeok Cha†*, Wooju Lee, Jihye Baek, Polymers, 13(6), 947, 2021

"Thermal properties of single-walled carbon nanotube forests with various volume fractions"

JinHyeok Cha†, Kei Hasegawa, Jeonyoon Lee, Itai Y Stein, Asuka Miura, Suguru Noda, Junichiro Shiomi, Shohei Chiashi*, Brian L Wardle*, Shigeo Maruyama*, International Journal of Heat and Mass Transfer, 171, 121076, 2021

"Morphological effect of side chain on H3O+ transfer inside polymer electrolyte membranes across polymeric chain via molecular dynamics simulation"

JinHyeok Cha†*, Scientific Reports, 10, 22014, 2020

"Parametric Study of Lennard–Jones Potentials to Predict Physical Behavior via Coarse-Grained Molecular Dynamics Simulations of Water and Ethylene Glycol Over Wide Temporal and Spatial Scales"

JinHyeok Cha†*, Wooju Lee, Eunhye Shin, Eun Min Go, Sang Kyu Kwak*, Woongpyo Hong, Multiscale Science and Engineering, 2, 153-160, 2020

"A comprehensive study of various amine-functionalized graphene oxides for room temperature formaldehyde gas detection: Experimental and theoretical approaches"

Min Gyu Song†, Jounghwan Choi, Ha Eun Jeong, KyongHwa Song, Sungwan Jeon, JinHyeok Cha, Sung-Hyeon Baeck, Sang Eun Shim*, Yingjie Qian*, Applied Surface Science, 529, 147189, 2020

"Estimation of heat transfer coefficient of water and ethylene glycol mixture in nanopipe via non-equilibrium coarse-grained molecular dynamics"

Eun Min Koh, Eunhye Shin, JinHyeok Cha*, Sang Kyu Kwak*, Journal of Industrial and Engineering Chemistry, 77, 128-134, 2019