Publications

38 works

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2026 (14)

8 published · 1 accepted · 5 submitted

38

Manuscript, 2026, Submitted

Experiments and Atomistic Simulations Rationalizing the Optimal Ir:Mo Ratio in Amorphous Ir–Mo–O Anodes for PEM Water Electrolysis

S. Kim†, S. Jeong†, T. Lee*, Y. Lee*, and Y. Kwon*

37

Manuscript, 2026, Submitted

Surface Charge Transition Levels and Hole Localization of Dopants in BiVO₄(010) Photoanodes

C. Cho, K. Lee, Y. Lee*, and T. Lee*

36

Manuscript, 2026, Submitted

Accurate Modelling of Complex Mixed-Metal Oxide Surfaces at the Atomic Scale

K. Nam, Y. Song, Y. Lee, L. Masliuk, A. Trunschke, T. Lunkenbein, K. Reuter, and C. Scheurer

35

Manuscript, 2026, Submitted

Strain Engineering for Deviating from the Schottky-Mott Limit in MoS₂/Metal Heterojunction

H. Lee, K. Lee, H.-S. Kim, Y. Lee, Y.-K. Lee, T. Purcell, T. Lee, and K. Heo

34

Manuscript, 2026, Submitted

Activity-Enhancement of TiO₂-Supported Ir-Based OER Electrocatalysts by Controlled Design of the Ir|Ti Interface

M. van der Merwe†, Y. Lee†, L. Lahn, A. Steigert, E. P. Wibowo, T.-E. Hsieh, J. Frisch, M. Gorgoi, A. Efimenko, T. Henschel, R. G. Wilks, A. N. Alexandrova, O. Kasian, M. Bär, and R. Garcia-Diez

33

Chem Catalysis, 2026, Accepted [IF=10.7]

From Candidate Surfaces to Catalytic Ensembles: MLIPs for Structure Discovery and Dynamics under Operating Conditions

H. Lee, S. Kang*, Y. Lee*, and T. Lee*

32

Advanced Energy Materials, 2026, e71793 [IF=25.5]

Zwitterionic Thermoplastic Polyurethane-Based Quasi-Solid Polymer Electrolytes for Lithium Metal Batteries With Machine-Learning-Assisted Mechanistic Insights ↗

H. Na, K. Nam, Y. Lee*, and S.-K. Kim*

31

ACS Nano, 2026, 20(44), 29810–29832 [IF=17.3]

Oxygen-Promoted Dehydrogenation on Size-Selected Cu–Pd Pentamer Clusters for Low-Temperature Hydrogen Release from Cyclic Hydrocarbons ↗

M. Vaidulych*†, Y. Lee†, F. Loi, P. Vitek, M. Vorochta, S. Valtera, I. Khalakhan, C. de Melo, S. Chakraborty, K. Simkovičová, Y. Garreau, B. Voisin, B. Bawab, J. M. Macak, M. Bunian, M.-H. Jang, Y. Lei, P. Sautet, I. Matolinová, A. Coati, P. Andreazza, A. N. Alexandrova*, and S. Vajda*

30

Journal of Materials Chemistry A, 2026, 14, 34600–34612 [IF=9.2]

Size and Oxidation State Tracking of Dynamic Rh Catalysts on Rutile TiO₂ by Ambient-Pressure XPS ↗

S. M. Gericke, J. Erbez, X. Chen, A. Khan, Z. Chen, Y. Lee, S. Hong, J. Heinlein, E. K. Schroeder, S. Bac, J. Novak, M. Blum, S. Nemšák, P. Christopher, M. Cargnello, A. S. Hoffman, S. R. Bare, S. Tenney, J. C. Yang, A. N. Alexandrova, and A. R. Head

29

Nature Communications, 2026, 17, 9096 [IF=18.1]

Retarding Moisture-Induced Chemical Degradation of Yttrium Tellurides by Tailoring Grain Boundary Chemistry ↗

K. Jang*, J. U. Rahman, S.-H. Yoo, C. Jung, E. Woods, R. B. Villoro, K. Nielsch, C. Scheu, Y. Lee*, P.-P. Choi*, R. He*, and S. Zhang*

28

Journal of Materials Chemistry A, 2026, 14, 27568–27576 [IF=9.5]

Surface Reconstruction Tunes Band Edges and Lattice-Oxygen Reactivity on BiVO₄(010) Photoanodes ↗

Y. Lee, C. Cho, K.-T. Lee, and T. Lee

27

ACS Catalysis, 2026, 16, 10398–10410 [IF=13.1]

Ripening of Rh Nanoparticle Catalysts in Reverse Water-Gas Shift via a Data-Driven Model Combining Physics, Theory, and Experiment ↗

N. M. Isenberg†, Y. Lee†, C. C. Tedesco, Z. Chen, A. N. Alexandrova, C. J. Tassone, R. Rallo, and S. R. Bare

26

Computational Materials Science, 2026, 268, 114666 [IF=3.3]

Fine-Tuning Bulk-Oriented Universal Interatomic Potentials for Surfaces: Accuracy, Efficiency, and Forgetting Control ↗

J. Hwang, T. Lee, Y. Lee*, and S.-H. Yoo*

25

ACS Applied Materials & Interfaces, 2026, 18, 12156–12168 [IF=8.2]

The Crucial Role of Hydrogen Ligation in the Stability of Single Atoms on Rutile TiO₂: A First-Principles Study ↗

S. Ghoshal, C. Ezeakunne, Y. Lee, A. N. Alexandrova, and S. Kattel

2025 (8)

24

Journal of the American Chemical Society, 2025, 147, 43273–43285 [IF=15.6]

Defect-Driven Redox Interplay on Anatase TiO₂: Surface-Structure Dependent Activation for CO₂ Hydrogenation Catalysis ↗

X. Chen, Y. Lee, S. Hong, E. K. Schroeder, S. M. Gericke, G. D. Barber, Z. Chen, S. A. Hesse, C. J. Tassone, R. M. Rioux, P. Christopher, S. R. Bare, M. Li, D. N. Zakharov, A. N. Alexandrova, A. R. Head, G. Zhou, and J. C. Yang

23

ACS Catalysis, 2025, 15, 12576–12589 [IF=13.1]

Bimetallic-GDC Nanowire Catalyst as a Cathode Surface Modifier for Enhancing the Oxygen Reduction Reaction and Suppressing Cation Segregation in Low-Temperature Solid Oxide Fuel Cells ↗

H. Kareem*, Y. Lee*, M. Saqib, D. T. Tran, A. N. Alexandrova, E. D. Wachsman, D. Chu, and D. R. Baker

22

Advanced Materials Interfaces, 2025, 12, 2500207 [IF=4.3]

An Atomic-Scale View at γ’-Fe₄N as Hydrogen Barrier Material ↗

A. Albrecht, S. Y. Song, S.-H. Yoo, C.-G. Lee, M. Krämer, M. Hans, B. Gault, Y. Ma, D. Raabe, S. S. Sohn*, Y. Lee*, and S.-H. Kim*

21

Journal of Materials Chemistry A, 2025, 13, 22527–22538 [IF=10.8]

Synergetic Oxide-Chalcogenide Heterostructure in Metallic Two-Dimensional VSe₂ for the Hydrogen Evolution Reaction ↗

H. J. Kim†, Y. Lee†, H. W. Seoh, T. G. Rhee, Y. G. Khim, S. Choi, Y.-K. Seo, G. Kim, K.-J. Kim, A. Soon, and Y. J. Chang

20

Angewandte Chemie International Edition, 2025, 64, e202501017 [IF=16.1]

Machine-Learning-Driven Exploration of Surface Reconstructions of Reduced Rutile TiO₂ ↗

Y. Lee, X. Chen, S. Gericke, M. Li, D. Zakharov, A. Head, J. Yang, and A. N. Alexandrova

19

Nature Communications, 2025, 16, 2593 [IF=14.7]

Best Practices for In-situ and Operando Techniques within Electrocatalytic Systems ↗

A. Prajapati, C. Hahn, I. M. Weidinger, Y. Shi, Y. Lee, A. N. Alexandrova, D. Thompson, S. R. Bare, S. Chen, S. Yan, and N. Kornienko

18

Journal of the American Chemical Society, 2025, 147, 7799–7808 [IF=14.5]

Machine-Learning-Accelerated Surface Exploration of Reconstructed BiVO₄(010) and Characterization of Their Aqueous Interfaces ↗

Y. Lee and T. Lee

17

Energy & Environmental Science, 2025, 18, 1214–1231 [IF=32.4]

Unravelling the Mechanistic Complexity of the Oxygen Evolution Reaction and Ir Dissolution in Highly Dimensional Amorphous Hydrous Iridium Oxides ↗

M. van der Merwe*, Y. Lee*, R. E. Wibowo, T. Kokumai, A. Efimenko, M. D. Arce, C. E. Jimenez, B. Howchen, R. S. Anzorena, I. Lucentini, C. Escudero, G. Schuck, Z. Kochovski, M. Favaro, D. E. Starr, K. Reuter, C. Scheurer, M. Bär, and R. Garcia-Diez*

2024 (1)

16

ACS Catalysis, 2024, 14, 9018–9033 [IF=12.9]

Linking Bulk and Surface Structures in Complex Mixed Oxides ↗

L. Masliuk, K. Nam, M. W. Terban, Y. Lee, P. Kube, D. Delgado, F. Girgsdies, K. Reuter, R. Schlögl, A. Trunschke, C. Scheurer, M. Zobel, and T. Lunkenbein

2023 (4)

15

The Journal of Physical Chemistry C, 2023, 127, 17599–17608 [IF=3.7]

Staged Training of Machine-Learning Potentials from Small to Large Surface Unit Cells: Efficient Global Structure Determination of the RuO₂(100)-c(2×2) Reconstruction and (410) Vicinal ↗

Y. Lee, J. Timmermann, C. Panosetti, C. Scheurer, and K. Reuter

14

ACS Energy Letter, 2023, 8, 3381–3386 [IF=22.0]

Dopant Evolution in Electrocatalysts after Hydrogen Oxidation Reaction in an Alkaline Environment ↗

S.-H. Yoo, L. S. Aota, S. Shin, A. A. El-Zoka, P. W. Kang, Y. Lee, H. Lee, S.-H. Kim, and B. Gault

13

The Journal of Chemical Physics, 2023, 158, 224115 [IF=4.3]

Black Box vs. Grey Box: Comparing GAP and GPrep-DFTB for Ruthenium and Ruthenium Oxide ↗

C. Panosetti, Y. Lee, A. Samtsevych, and C. Scheurer

12

Applied Surface Science, 2023, 613, 155913 [IF=7.4]

Oxidic Structures on Copper-Gold Alloy Nanofacets ↗

N. Kumar, Y. Lee, G. Lee, S. Lee, T. Lee, S.-H. Yoo, C. Stampfl, A. Soon, and W. Jang

2022 (1)

11

ChemSusChem, 2022, 15, e202200015 [IF=8.9]

Epitaxial Core-Shell Oxide Nanoparticles: First-Principles Evidence for Increased Activity and Stability of Rutile Catalysts for Acidic Oxygen Evolution ↗

Y. Lee, C. Scheurer, and K. Reuter

2021 (1)

10

The Journal of Chemical Physics, 2021, 155, 244107 [IF=3.5]

Data-Efficient Iterative Training of Gaussian Approximation Potentials: Application to Surface Structure Determination of Rutile IrO₂ and RuO₂ ↗

J. Timmermann, Y. Lee, C. Staacke, J. Margraf, C. Scheurer, and K. Reuter

2020 (1)

09

Physical Review Letters, 2020, 125, 206101 [IF=8.4]

IrO₂ Surface Complexions Identified through Machine Learning and Surface Investigations ↗

J. Timmermann, F. Kraushofer, N. Resch, P. Li, Y. Wang, Z. Mao, M. Riva, Y. Lee, C. Staacke, M. Schmid, C. Scheurer, G. S. Parkinson, U. Diebold, and K. Reuter

2019 (1)

08

Advanced Energy Materials, 2019, 9, 1803795 [IF=21.9]

Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium ↗

S. Laha, Y. Lee, F. Podjaski, D. Weber, V. Duppel, L. M. Schoop, F. Pielnhofer, C. Scheurer, K. Müller, U. Starke, K. Reuter, and B. V. Lotsch

2018 (2)

07

The Journal of Physical Chemistry C, 2018, 122, 21644–21650 [IF=4.5]

Polytypism in Hexagonal Tungsten Trioxide: Insights from Ab Initio Molecular Dynamics Simulations ↗

Y. Lee, T. Lee, and A. Soon

06

The Journal of Physical Chemistry C, 2018, 122, 3558–3566 [IF=4.5]

Disentangling the Effects of Inter- and Intra-octahedral Distortions on the Electronic Structure in Binary Metal Trioxides ↗

W. Jang, J. Yun, T. Lee, Y. Lee, and A. Soon

2017 (2)

05

Physical Review Applied, 2017, 7, 024025 [IF=4.1]

Aligning the Band Structures of Polymorphic Molybdenum Oxides and Organic Emitters in Light-emitting Diodes ↗

J. Yun, W. Jang, T. Lee, Y. Lee, and A. Soon

04

The Journal of Physical Chemistry C, 2017, 121, 2228 [IF=4.5]

Ab Initio Thermodynamics of Surface Oxide Structures under Controlled Growth Conditions ↗

T. Lee, Y. Lee, S. Piccinin, and A. Soon

2016 (3)

03

Journal of Materials Chemistry A, 2016, 4, 11498 [IF=8.3]

Understanding the Advantage of Hexagonal WO₃ as an Efficient Photoanode for Solar Water Splitting: A First-Principles Perspective ↗

T. Lee†, Y. Lee†, W. Jang, and A. Soon

02

Chemistry of Materials, 2016, 28, 4528 [IF=9.4]

Unraveling the Intercalation Chemistry of Hexagonal Tungsten Bronze and its Optical Responses ↗

Y. Lee†, T. Lee†, W. Jang, and A. Soon

01

Physical Chemistry Chemical Physics, 2016, 18, 7349 [IF=4.5]

In Search of Non-conventional Surface Oxidic Motifs of Cu on Au(111) ↗

T. Lee, Y. Lee, K. Kang, and A. Soon

* Corresponding author · † Co-first author

IF: latest JIF available at publication. Accepted papers use the latest JIF (checked October 2026).

Bibliographic details and manuscript status follow the CCML publication list, accessed October 17, 2026. Works before the Dongguk appointment are included. Subsequent publication updates are checked against publisher records.