[1] Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids. [link]
M. Kim, T. Gould, E. I. Izgorodina, D. Rocca, S. Lebègue*, Phys. Chem. Chem. Phys. 2021, 23, 25558-25564.

[2] Establishing the accuracy of density functional approaches for the description of noncovalent interactions in biomolecules. [link]
M. Kim, T. Gould, D. Rocca, S. Lebègue*, Phys. Chem. Chem. Phys. 2020, 22, 21685-21695.

[3] uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding. [link]
M. Kim†, W. J. Kim†, T. Gould, E. K. Lee*, S. Lebègue*, H. Kim*, J. Am. Chem. Soc. 2020, 142, 2346-2354.

[4] Failure of density functional dispersion correction in metallic systems and its possible solution using a modified many-body dispersion correction. [link]
W. J. Kim†, M. Kim†, E. K. Lee*, S. Lebègue*, H. Kim*, J. Phys. Chem. Lett. 2016, 7, 3278-3283.

[5] Recent development of atom‐pairwise van der Waals corrections for density functional theory: From molecules to solids. [link]
M. Kim†, W. J. Kim†, E. K. Lee*, S. Lebègue*, H. Kim*, Int. J. Quantum Chem. 2016, 116, 598-607.

[1] Low-temperature atomic metal deposition for an efficient dual-site incorporated photocatalyst. [link]
S. Yoo†, C. W. Lee†, K. Lee†, J. Moon, H. Ji, J. Moon, D. Shin, Y. Kweon, J. Lee, K. Kim, J. Lee, G. Deng, B. -H. Lee, J. Ryu, M. Kim*, M. S. Bootharaju*, T. Hyeon*, Adv. Mater. 2025, e06402.

[2] Polymeric stabilization at the gas-liquid interface for durable solar hydrogen production from plastic waste. [link] [news]
W. H. Lee†, H. Park†, C. W. Lee†, H. Kim†, J. H. Jeong, J. I. Yun, S. -U. Bang, J. Heo, K. H. Ahn, G. D. Cha, M. S. Bootharaju, B. -H. Lee, J. Ryu, M. Kim*, T. Hyeon*, D. -H. Kim*, Nat. Nanotechnol. 2025, 20, 1237-1246.

[3] Defective antifluorite MnO₂-layered RuO₂ for direct seawater electrolysis at circum-neutral pH. [link]
N. -N. Liang, D. J. Kim, Z. Qiu, Y. Kweon, T. W. Kim, D. S. Han, M. Kim*, H. Park*, Small 2025, 21, 2504249.

[4] Water-attracting adsorbates for enhancing the cyclability of Zn anodes in aqueous Zn-ion batteries. [link]
H. Lim†, D. Kim†, J. Oh, E. Yoo, J. Mun*, M. Kim*, M. J. Kim*, J. Mater. Chem. A 2025, 13, 31497-31508.

[5] Hybridization-Driven Introduction of Anion Vacancies to Boost the Photocatalytic Nitrogen Fixation Functionality of Low-Lattice-Energy Nanosheets. [link]
T. Kim, M. J. Kang, N. H. Kwon, Y. C. Hong, X. Jin, M. Kim*, S. -J. Hwang*, ACS Nano 2025, 19, 29798–29812.

[6] Atomically dispersed high-valent d⁰-metal breaks activity-stability tradeoff in proton exchange membrane water electrolysis. [link]
J. Shim†, K. Lee†, Y. Yu, H. S. Lee, H. Shin, K. -S. Lee, M. S. Bootharaju, S. Han, G. S. Yi, H. Ko, S. Lee, J. Ryu, M. Kim*, B. -H. Lee*, T. Hyeon*, Y. -E. Sung*, J. Am. Chem. Soc. 2025, 147, 16179-16188.

[7] Strain-Enabled Band Structure Engineering in Layered PtSe₂ for Water Electrolysis under Ultralow Overpotential. [link] [news]
H. Jeon†, H. J. Kwon†, J. Lee†, S. K. Han†, H. Kim, J. Heo, J. Han, S. Shin, J. Park, M. K. Cho, D. Preston, I. S. Kim*, M. Kim*, W. -K. Lee*, ACS Nano, 2025, 19, 9107-9120.

[8] Controlled Structural Activation of Iridium Single Atom Catalyst for High-Performance Proton Exchange Membrane Water Electrolysis. [link]
W. Ko†, J. Shim†, H. Ahn†, H. J. Kwon, K. Lee, Y. Jung, W. H. Antink, C. W. Lee, S. Heo, S. Lee, J. Jang, J. Kim, H. S. Lee, S. -P. Cho, B. -H. Lee, M. Kim*, Y. -E. Sung*, T. Hyeon*, J. Am. Chem. Soc. 2025, 147, 2369-2379.

[9] Cooperative Brønsted Acid-Single Atom Photocatalysis in Metal–Organic Framework. [link]
Y. Jung†, C. W. Lee†, B. -H. Lee†*, Y. Yu, J. Moon, H. S. Lee, W. Ko, J. Bok, K. Lee, J. Lee, M. S. Bootharaju, J. Ryu, M. Kim*, T. Hyeon*, J. Am. Chem. Soc. 2025, 147, 1740-1748.

[10] Strategic 1,9-Proton-Transfer-Driven Cycloaddition: Synthesis and Stereoselective Contraction of Nine-Membered Heterocycles. [link]
S. Baek†, J. Y. Lee†, M. J. Kang, M. Kim*, E. J. Yoo*, ACS Catal. 2024, 14, 16105–16114.

[11] Deactivation-Tolerance of Heterojunction Anatase and Bronze TiO₂ in the Photocatalytic Mineralization of Toluene. [link]
D. J. Kim†, J. Park†, G. Ham, H. Cha, D. S. Han, M. Kim*, H. Park*, ACS EST Engg. 2024, 4, 2474-2484.

[12] Aqueous Transformation of Ag to Anisotropic Ag₂Se Nanostructures with Facet-Specific Catalytic Reduction of Cr⁶ᐩ and Degradation of Amaranth. [link]
H. -J. Ryu†, Y. Yu†, J. Moon†, M. Kim*, J. -S. Lee*, ACS Appl. Nano Mater. 2024, 7, 21527-21536.

[13] Unravelling the effect of Ti³ᐩ/Ti⁴ᐩ active sites dynamic on reaction pathways in direct gas-solid-phase CO₂ photoreduction. [link]
N. S. Powar, S. Kim, J. Lee, E. Gong, C. B. Hiragond, D. Kim, T. Zhang, M. Kim*, S. -I. In*, Appl. Catal. B 2024, 352, 124006.

[14] The Crucial Role of Metal Coordination Number in Optimizing Electrocatalyst Activity of Holey Large-Area 2D Ru Nanosheets. [link]
X. Jin, S. J. Kwon, M. G. Kim*, M. Kim*, S. -J. Hwang*, ACS Nano, 2024, 18, 15194-15203.

[15] Selective Formic Acid Production in Ni and NiFe Layered Hydroxide via Glycerol Electro-Oxidation. [link]
D. Kim†, C. Dang Van†, M. S. Lee, M. Kim*, M. H. Lee*, J. Oh*, ACS Catal. 2024, 14, 7717-7725. 

[16] Photochemical tuning of dynamic defects for high-performance atomically dispersed catalysts. [link] [news] [news]
C. W. Lee†, B. -H. Lee†*, S. Park†, Y. Jung, J. Han, J. Heo, K. Lee, W. Ko, S. Yoo, M. S. Bootharaju, J. Ryu, K. T. Nam, M. Kim*, T. Hyeon*, Nat. Mater. 2024, 23, 552-559.

[17] Heterostructure of Fe-doped CoMoOₓ/CoMoOₓ as an Efficient Electrocatalyst for Oxygen Evolution Reaction. [link]
C. Dang Van, S. Garain, J. Ager, M. Kim*, M. H. Lee*, ACS Appl. Mater. Interfaces, 2024, 16, 9989-9998.

[18] Dynamic Ti³ᐩ and In³ᐩ dual active sites on In₂TiO₅ to enhance visible-light-driven gas-phase photocatalytic CO₂ reduction. [link]
N. S. Powar, M. Jang, M. G. Kim, C. B. Hiragond, J. Lee, E. Gong, H. Kim, D. Kim, J. -W. Jung, C. -H. Cho, T. Zhang, M. Kim*, S. -I. In*, Chem. Eng. J. 2024, 480, 147966.

[19] Structural heterogeneity of single-atom catalysts and true active site generation via ligand exchange during electrochemical H₂O₂ production. [link]
S. Chi†, S. G. Ji†, M. Kim, H. Kim, C. H. Choi*, M. Choi*, J. Catal. 2023, 419, 49-57.

[20] Effect of Rare-Earth Element Doping on NiFe-Layered Double Hydroxides for Water Oxidation at Ultrahigh Current Densities. [link]
C. Dang Van, S. Kim, M. Kim*, M. H. Lee*, ACS Sustain. Chem. Eng. 2023, 11, 1333-1343.

[21] Electronic interaction between transition metal single-atoms and anatase TiO₂ boosts CO₂ photoreduction with H₂O. [link]
B. -H. Lee†, E. Gong†, M. Kim†, S. Park, H. R. Kim, J. Lee, E. Jung, C. W. Lee, J. Bok, Y. Jung, Y. S. Kim, K. -S. Lee, S. -P. Cho, J. -W. Jung, C. -H. Cho, S. Lebègue, K. T. Nam, H. Kim*, S. -I. In*, T. Hyeon*, Energy Environ. Sci. 2022, 15, 601-609.

[22] Physicochemical Understanding of the Impact of Pore Environment and Species of Adsorbates on Adsorption Behaviour. [link]
H. S. Cho†*, H. Tanaka†, Y. Lee, Y. -B. Zhang, J. Jiang, M. Kim, H. Kim, J. K. Kang, O. Terasaki*, Angew. Chem. 2021, 133, 20667-20673.

[23] Understanding the relative efficacies and versatile roles of 2D conductive nanosheets in hybrid-type photocatalyst. [link]
S. Son†, J. M. Lee†, S. -J. Kim, H. Kim, X. Jin, K. K. Wang, M. Kim, J. W. Hwang, W. Choi, Y. -R. Kim*, H. Kim*, S. -J. Hwang*, Appl. Catal. B 2019, 257, 117875.

[24] Reversible and cooperative photoactivation of single-atom Cu/TiO₂ photocatalysts. [link]
B. -H. Lee†, S. Park†, M. Kim, A. K. Sinha, S. C. Lee, E. Jung, W. J. Chang, K. -S. Lee, J. H. Kim, S. -P. Cho, H. Kim*, K. T. Nam*, T. Hyeon*, Nat. Mater. 2019, 18, 620–626.

[25] Probing Surface Chemistry at an Atomic Level: Decomposition of 1-Propanethiol on GaP (001)(2×4) Investigated by STM, XPS, and DFT. [link]
S. Jeon†*, M. Kim†, P. W. Doak, H. A. Atwater, H. Kim*, J. Phys. Chem. C 2019, 123, 2964-2972.

[26] Carbon monoxide as a promoter of atomically dispersed platinum catalyst in electrochemical hydrogen evolution reaction. [link]
H. C. Kwon†, M. Kim†, J. -P. Grote, S. J. Cho, M. W. Chung, H. Kim, D. H. Won, A. R. Zeradjanin, K. J. J. Mayrhofer, M. Choi, H. Kim*, C. H. Choi*, J. Am. Chem. Soc. 2018, 140, 16198-16205.

[27] A rational method to kinetically control the rate-determining step to explore efficient electrocatalysts for the oxygen evolution reaction. [link]
N. H. Kwon†, M. Kim†, X. Jin, J. Lim, I. Y. Kim, N. -S. Lee, H. Kim*, S. -J. Hwang*, NPG Asia Mater. 2018, 10, 659-669.

[28] Bifunctional 2D superlattice electrocatalysts of layered double hydroxide–transition metal dichalcogenide active for overall water splitting. [link]
M. S. Islam†, M. Kim†, X. Jin, S. M. Oh, N. -S. Lee, H. Kim*, S. -J. Hwang*, ACS Energy Lett. 2018, 3, 952-960.

[29] Hybridization of a metal–organic framework with a two-dimensional metal oxide nanosheet: optimization of functionality and stability. [link]
Y. K. Jo, M. Kim, X. Jin, I. Y. Kim, J. Lim, N. -S. Lee, Y. K. Hwang, J. -S. Chang, H. Kim*, S. -J. Hwang*, Chem. Mater. 2017, 29, 1028-1035.

[30] Exfoliated Metal Oxide Nanosheets as Effective and Applicable Substrates for Atomically Dispersed Metal Nanoparticles with Tailorable Functionalities. [link]
J. Seo, X. Jin, M. Kim, I. Y. Kim, Y. K. Jo, S. Bera, N. -S. Lee, W. I. Lee, H. Kim*, S. -J. Hwang*, Adv. Mater. Interfaces 2016, 3, 1600661.

[31] Tuning selectivity of electrochemical reactions by atomically dispersed platinum catalyst. [link]
C. H. Choi, M. Kim, H. C. Kwon, S. J. Cho, S. Yun, H. -T. Kim, K. J. J. Mayrhofer, H. Kim*, M. Choi*, Nat. Commun. 2016, 7, 10922.