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*

In preparation

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 Sanchez, S. Chakraborty, K. Simkovičová, Y. Garreau, B. Voisin, J. Rodriguez-Pereira, J. Macak, M. Bunian, M. Jang, Y. Lei, P. Sautet, I. Matolinová, A. Coati, P. Andreazza, A. N. Alexandrova, and S. Vajda

In preparation

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

In preparation

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

Submitted

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*

Nature Communication, 2026, Accepted

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

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

Journal of Materials Chemistry A, 2026, Accepted

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

ACS Catalysis, 2026, 16, 10398–10410

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

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

Computational Materials Science, 2026, 268, 114666

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

ACS Applied Materials & Interfaces, 2026, 18, 12156–12168

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

Journal of the Americal Chemical Society, 2025, 147, 43273-43285

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

ACS Catalysis, 2025, 15, 12576–12589

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*, S.‐H. Kim*

Advanced Materials Interfaces, 2025, 12, 2500207

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

Journal of Materials Chemistry A, 2025, 13, 22527-22538

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

Angewandte Chemie International Edition, 2025, 64, e202501017

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

Nature Communications, 2025, 16, 2593

Machine-Learning-Accelerated Surface Exploration of Reconstructed BiVO₄(010) and Characterization of

Their Aqueous Interfaces

Y. Lee and T. Lee

Journal of the American Chemical Society, 2025, 147, 7799-7808

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*

Energy & Environmental Science, 2025, 18, 1214-1231

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

ACS Catalysis, 2024, 14, 9018-9033

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

The Journal of Physical Chemistry C, 2023, 127, 17599-17608

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

ACS Energy Letter, 2023, 8, 3381-3386

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

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

The Journal of Chemical Physics, 2023, 158, 224115

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

Applied Surface Science, 2023, 613, 155913

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

ChemSusChem, 2022, 15, e202200015

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

The Journal of Chemical Physics, 2021, 155, 244107

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

Physical Review Letters, 2020, 125, 206101

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

Advanced Energy Materials, 2019, 9, 1803795-1803795

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

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

The Journal of Physical Chemistry C, 2018, 122, 21644-21650

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

The Journal of Physical Chemistry C, 2019, 122, 3558-3566

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

Physical Review Applied, 2017, 7, 024025

Ab Initio Thermodynamics of Surface Oxide Structures under Controlled Growth Conditions

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

The Journal of Physical Chemistry C, 2017, 121, 2228

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

Journal of Materials Chemistry A, 2016, 4, 11498

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

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

Chemistry of Materials, 2016, 28, 4528

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

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

Physical Chemistry Chemical Physics, 2016, 18, 7349