Publications

33. Electric Double Layer Structure in Concentrated Aqueous Solution

Kim, M. M.; Kim, D. H.; Cho, J.; Shin, S.-J.; Choi, C. H.; Kim, H. Nat. Commun. 2026.

32. Understanding the Hydrated Proton at the Electrode–Electrolyte Interface

Kim, M. M.; Goddard, W. A.; Shin, S.-J.; Kim, H. Electrochimica Acta 2026, 148475.

31. Deprotonated Self-Assembled Molecules as Robust Hole-Selective Layers for Perovskite/Organic Tandem Solar Cells and Photocathodes

Son, J. G.; Koo, H.; Lee, W.; Kim, D.; Park, S.; Roe, J.; Seo, J.; Ha, J. M.; Lee, H.; Lee, W.; Woo, H. Y.; Cho, S.; Kim, D. S.; Shin, S.-J.; Kim, J. Y. Energy Environ. Sci. 2026.

30. Factors Impacting the Nuclear Magnetic Resonance Spectra of Electrolyte Adsorbed in Layered Metal–Organic Frameworks

Balhatchet, C. J.; Gittins, J. W.; Seymour, I. D.; Bragg, R. J.; Shin, S.-J.; Trisukhon, T.; Kress, T.; Griffin, J. M.; Forse, A. C. J. Phys. Chem. C 2025, 129 (47), 21035–21046.

29. Non-Volatile Solid-State 4-(N-Carbazolyl)Pyridine Additive for Perovskite Solar Cells with Improved Thermal and Operational Stability

Kim, K.; Yang, S.; Kim, C.; Park, J.; Jeong, S.; Kim, Y.; Park, J.; Sun, Z.; Kang, M.; Kang, B. J.; Oh, J.; Yun, J. S.; Shin, S.-J.; Yang, C.; Min, H. Nat. Energy 2025, 1–12.

28. The Intricacies of Computational Electrochemistry

Govindarajan, N.; Kastlunger, G.; Gauthier, J. A.; Cheng, J.; Filot, I.; Hagopian, A.; Hansen, H. A.; Huang, J.; Kowalski, P. M.; Liu, J.; Lombardi, J. M.; Maraschin, M.; Peterson, A.; Pillai, H. S.; Prats, H.; Price, C. J.; van Roij, R.; Rossmeisl, J.; Seemakurthi, R. R.; Shin, S.-J.; Smith, A.; Zhu, J.-X.; Doblhoff-Dier, K. ACS Energy Lett. 2025, 4277–4288.

27. Space Charge, Modulating the Catalytic Activity of Single-Atom Metal Catalysts

Choi, H.; Shin, S.-J.; Bae, G.; Cho, J.; Han, M. H.; Sougrati, M. T.; Jaouen, F.; Lee, K.-S.; Oh, H.-S.; Kim, H.; Choi, C. H. J. Am. Chem. Soc. 2025.

26. DFT-CES2: Quantum Mechanics Based Embedding for Mean-Field QM/MM of Solid–Liquid Interfaces

Jang, T.; Shin, S.-J.; Lim, H.-K.; Goddard, W. A. I.; Kim, H. JACS Au 2025.

25. Cation Effect on the Electrochemical Platinum Dissolution

Kim, H.; Kim, M. M.; Cho, J.; Lee, S.; Kim, D. H.; Shin, S.-J.; Utsunomiya, T.; Goddard, W. A. I.; Katayama, Y.; Kim, H.; Choi, C. H. J. Am. Chem. Soc. 2025, 147, 5, 4667–4674.

24. Self-Assembly-Assisted Dynamic Placement of Noble Metals Selectively on Multifunctional Carbide Supports for Alkaline Hydrogen Electrocatalysis.

Kim, S.; Shin, S.-J.; Kim, H.; Kim, B.; Noh, N.; Lee, K.-S.; Park, J.; Jun, H.; Kim, J.; Byeon, J.; Lee, S.; Huang, H.; Noh, S.; Jeong, H. B.; Jang, J. H.; Yuk, J. M.; Kim, W.; Kim, H.; Lee, J. Energy Environ. Sci. 2025, 18, 659-673.

23. Electrochemical interface modelling for electrocatalytic materials design.

Verga, L. G.; Shin, S.-J.; Walsh, A. Curr. Opin. Electrochem. 2024, 101638.

22. Anomalous in-plane electrical anisotropy in elemental metal nanosheets.

Kim, T.; Seo, D.; Kim, S.; Kim, G. W.; Shin, S.-J.; Kim, S. Y.; Lee, M.; Bae, J.; Ra, H.; Kim, M.; Kim, T.; Lee, S.; Kim, S.-R.; Cho, H.; Lee, H. J.; Choi, J.; Im, S.; Park, J.-W.; Cheon, J.; Lee, J. S.; Walsh, A.; Shim, W. Nat. Synth. 2024, 1–12.

21. Hierarchically Superstructured Anisotropic Carbon Particles by Multiscale Assembly Driven by Spinodal Decomposition

Ban, M.; Lee, J.; Kim, J.; Shin, S.-J.; Kim, T.; Jo, C.; Hwang, J.; Kim, S.; Lee, J. Small 2024, 20 (13), 2306154.

20. Revealing Ion Adsorption and Charging Mechanisms in Layered Metal–Organic Framework Supercapacitors with Solid-State Nuclear Magnetic Resonance.

Balhatchet, C. J.; Gittins, J. W.; Shin, S.-J.; Ge, K.; Liu, X.; Trisukhon, T.; Sharma, S.; Kress, T.; Taberna, P.-L.; Simon, P.; Walsh, A.; Forse, A. C. J. Am. Chem. Soc. 2024, 146 (33), 23171–23181.

19. Anti-Corrosive Electrolyte Design for Extending the Calendar Life of Lithium Metal Batteries.

Kim, M.; An, J.; Shin, S.-J.; Hwang, I.; Lee, J.; Park, Y.; Kim, J.; Park, E.; Kim, J.; Park, G.; Kim, S.; Coskun, A.; Choi, J. W. Energy Environ. Sci. 2024, 17 (16), 6079–6090.

18. 2023 Roadmap on Molecular Modelling of Electrochemical Energy Materials.

Zhang, C.; Cheng, J.; Chen, Y.; Chan, M. K. Y.; Cai, Q.; Carvalho, R. P.; Marchiori, C. F. N.; Brandell, D.; Araujo, C. M.; Chen, M.; Ji, X.; Feng, G.; Goloviznina, K.; Serva, A.; Salanne, M.; Mandai, T.; Hosaka, T.; Alhanash, M.; Johansson, P.; Qiu, Y.-Z.; Xiao, H.; Eikerling, M.; Jinnouchi, R.; Melander, M. M.; Kastlunger, G.; Bouzid, A.; Pasquarello, A.; Shin, S.-J.; Kim, M. M.; Kim, H.; Schwarz, K.; Sundararaman, R. J. Phys. Energy 2023, 5 (4), 041501.

17. Metal–Organic Framework Supercapacitors: Challenges and Opportunities.

Shin, S.; Gittins, J. W.; Balhatchet, C. J.; Walsh, A.; Forse, A. C. Adv. Funct. Mater. 2023, 2308497.

16. Microscopic Origin of Electrochemical Capacitance in Metal–Organic Frameworks.

Shin, S.-J.; Gittins, J. W.; Golomb, M. J.; Forse, A. C.; Walsh, A. J. Am. Chem. Soc. 2023, 145 (26), 14529–14538.

15. Anion-Induced Interfacial Liquid Layers on LiCoO 2 in Salt-in-Water Lithium-Ion Batteries.

Oh, H.; Shin, S.-J.; Choi, E.; Yamagishi, H.; Ohta, T.; Yabuuchi, N.; Jung, H.-G.; Kim, H.; Byon, H. R. JACS Au 2023, 3 (5), 1392–1402.

14. Room-Temperature Stacking Disorder in Layered Covalent-Organic Frameworks from Machine-Learning Force Fields.

Huang, J.; Shin, S.-J.; Tolborg, K.; Ganose, A. M.; Krenzer, G.; Walsh, A. Mater. Horiz. 2023, 10, 2883–2891.

13. Cationic Additive with a Rigid Solvation Shell for High‐performance Zinc Ion Batteries.

Kim, M.; Shin, S.; Lee, J.; Park, Y.; Kim, Y.; Kim, H.; Choi, J. W. Angew. Chem. Int. Ed. 2022, 61 (47), e2022115.

12. A Unifying Mechanism for Cation Effect Modulating C1 and C2 Productions from CO2 Electroreduction.

Shin, S.-J.; Choi, H.; Ringe, S.; Won, D. H.; Oh, H.-S.; Kim, D. H.; Lee, T.; Nam, D.-H.; Kim, H.; Choi, C. H. Nat. Commun. 2022, 13 (1), 5482.

11. Density Functional Theory in Classical Explicit Solvents: Mean‐field QM/MM Method for Simulating Solid–Liquid Interfaces.

Jang, T.; Paik, D.; Shin, S.-J.; Kim, H. Bull. Korean Chem. Soc. 2022, 43 (4), 476–483.

10. On the Importance of the Electric Double Layer Structure in Aqueous Electrocatalysis.

Shin, S.-J.; Kim, D. H.; Bae, G.; Ringe, S.; Choi, H.; Lim, H.-K.; Choi, C. H.; Kim, H. Nat. Commun. 2022, 13 (1), 174.

9. Tailoring a Dynamic Metal–Polymer Interaction to Improve Catalyst Selectivity and Longevity in Hydrogenation.

Hyun, K.; Park, Y.; Lee, S.; Lee, J.; Choi, Y.; Shin, S.; Kim, H.; Choi, M. Angew. Chem. Int. Ed. 2021, 60 (22), 12482–12489.

8. Monolayered g-C3N4 Nanosheet as an Emerging Cationic Building Block for Bifunctional 2D Superlattice Hybrid Catalysts with Controlled Defect Structures.

Kwon, N. H.; Shin, S.-J.; Jin, X.; Jung, Y.; Hwang, G.-S.; Kim, H.; Hwang, S.-J. Appl. Catal. B 2020, 277, 119191.

7. Dynamic Metal-Polymer Interaction for the Design of Chemoselective and Long-Lived Hydrogenation Catalysts.

Lee, S.; Shin, S.-J.; Baek, H.; Choi, Y.; Hyun, K.; Seo, M.; Kim, K.; Koh, D.-Y.; Kim, H.; Choi, M. Sci. Adv. 2020, 6 (28), eabb7369.

6. Synergistic Control of Structural Disorder and Surface Bonding Nature to Optimize the Functionality of Manganese Oxide as an Electrocatalyst and a Cathode for Li–O2 Batteries.

Jin, X.; Park, M.; Shin, S.; Jo, Y.; Kim, M. G.; Kim, H.; Kang, Y.; Hwang, S. Small 2020, 16 (12), 1903265.

5. Time-Resolved Observation of C–C Coupling Intermediates on Cu Electrodes for Selective Electrochemical CO2 Reduction.

Kim, Y.; Park, S.; Shin, S.-J.; Choi, W.; Min, B. K.; Kim, H.; Kim, W.; Hwang, Y. J. Energy Environ. Sci. 2020, 13 (11), 4301–4311.

4. Metal–Oxide Interfaces for Selective Electrochemical C–C Coupling Reactions.

Lee, C. W.; Shin, S.-J.; Jung, H.; Nguyen, D. L. T.; Lee, S. Y.; Lee, W. H.; Won, D. H.; Kim, M. G.; Oh, H.-S.; Jang, T.; Kim, H.; Min, B. K.; Hwang, Y. J. ACS Energy Lett. 2019, 4, 2241–2248.

3. α-MnO2 Nanowire-Anchored Highly Oxidized Cluster as a Catalyst for Li-O2 Batteries: Superior Electrocatalytic Activity and High Functionality.

Gu, T.-H.; Agyeman, D. A.; Shin, S.-J.; Jin, X.; Lee, J. M.; Kim, H.; Kang, Y.-M.; Hwang, S.-J. Angew. Chem. Int. Ed. 2018, 57 (49), 15984–15989.

2. Superior Role of MXene Nanosheet as Hybridization Matrix over Graphene in Enhancing Interfacial Electronic Coupling and Functionalities of Metal Oxide.

Jin, X.; Shin, S.-J.; Kim, N.; Kang, B.; Piao, H.; Choy, J.-H.; Kim, H.; Hwang, S.-J. Nano Energy 2018, 53, 841–848.

1. Heterolayered 2D Nanohybrids of Uniformly Stacked Transition Metal Dichalcogenide–Transition Metal Oxide Monolayers with Improved Energy-Related Functionalities.

Jin, X.; Shin, S.-J.; Kim, J.; Lee, N.-S.; Kim, H.; Hwang, S.-J. J. Mater. Chem. A 2018, 6 (31), 15237–15244.