Publications

For the latest publications, please visit Yu Lim's Google Scholar profile.

28. Y. L. Kim, J. N. Hall, J. Xu, D. M. Kaphan, M. Delferro*, A. J. Kropf*, C. Liu*, Structure–Property Relationship of Supported Organochromium Catalysts Using Combined Computational XANES Analysis and Mechanistic Simulation, ChemCatChem, 18(15), e70981 (2026).

27. A. Rahmani†, Y. L. Kim†, D. Israel, T. M. Currie, D. R. Javier-Jiménez, B. Butkus, D. Kaminski, M. J. Beazley, P. Banerjee, L. Zhai, L. Tetard, W. Kaden, C. Liu, T. Jurca*, Synergistic Solvent-Surface Interactions Enable Alkyne Semihydrogenation at Palladium, ACS Applied Materials & Interfaces, 18(27), 37714–37723 (2026).

26. M. A. Bruening, J. N. Hall, Y. L. Kim, V. Grizzi, F. A. Perras, J. Niklas, O. G. Poluektov, A. J. Kropf, C. Liu, D. M. Kaphan*, M. Delferro*, Propane Dehydrogenation Catalyzed by Supported Group IV (Ti, Zr, Hf) Organometallics on Silicon Nitride, ACS Catalysis, 16(7), 6841–6850 (2026).

25. Y. L. Kim†, Y. Han†, P. Xu, M. K. Rahman, M. S. Gordon*, J. W. Evans*, Multiscale Modeling of Transport-Mediated Catalytic Reactions in Linear Nanopores: PNB Conversion in MSN, Journal of Chemical Theory and Computation, 22(5), 2529–2539 (2026).

24. J. He, T. Yue, Y. L. Kim, Y. Li*, High-throughput screening of piezoelectric hybrid organic–inorganic perovskites via density-functional theory and machine learning, Journal of Materials Chemistry A, 14(37), 24610–24623 (2026).

23. K. Park, Y. L. Kim, J. G. Connell, C. Liu, H. Kim, S. Kim, C. T. Nguyen, A. U. Mane, D. Kang*, J. W. Elam*, Chemical Vapor Transformation of Lithium Metal: Mechanism and Enhanced Stability, ACS Applied Materials & Interfaces, 17(50), 67763–67775 (2025).

22. Y. L. Kim, U. Kanbur, J. Xu, J. N. Hall, C. Byron, J. Niklas, O. G. Poluektov, M. Delferro, D. M. Kaphan*, C. Liu*, Supported Single-Atom Manganese Catalysts for the Trimerization of Ethylene, ChemCatChem, 17(22), e00331 (2025).

21. Y. L. Kim*, M. S. Gordon*, Water catalytic effect on the carbinolamine reaction with amine-catalyzed mesoporous silica nanoparticles, The Journal of Chemical Physics, 163(10) (2025).

20. Y. Han*, M. K. Rahman, Y. L. Kim, M. S. Gordon, J. W. Evans*, Diffusion-mediated passing of molecular species in linear nanopores constrained by orientational alignment, The Journal of Chemical Physics, 163(4), 044107 (2025).

19. C. Byron, Y. L. Kim, J. T. Bryant, J. N. Hall, T. Zhou, J. Wen*, C. Liu, M. Delferro, M. S. Ferrandon*, Supported-Single Nickel Atom Catalysts for the Methanation of Carbon Dioxide, ACS Applied Materials & Interfaces, 17(20), 29695–29707 (2025).

18. H. Yu†, Y. Oh†, Y. L. Kim, C. Liu, K. Park, H. G. Cha, M. Delferro, D. Kang*, Molecular Level Understanding of Polyethylene Terephthalate (PET) Depolymerization in Base/Alcohol Hybrid Systems, ACS Applied Materials & Interfaces, 17(14), 21097–21109 (2025).

17. J. N. Hall, A. Chapovetsky, M. S. Ferrandon, Y. L. Kim, U. Kanbur, K. E. McCullough, C. Liu, A. J. Kropf, M. Delferro*, D. M. Kaphan*, Intercalative Redox Tuning for Cu/LiₓMn₂O₄-Catalyzed Oxidative Alkyne Coupling, ACS Catalysis, 14(14), 11051–11064 (2024).

16. U. Kanbur, J. N. Hall, Y. L. Kim, J. Niklas, O. G. Poluektov, C. Liu, A. J. Kropf, M. Delferro*, D. M. Kaphan*, Supported Organochromium Ethylene Oligomerization Enabled by Surface Lithiation, ACS Catalysis, 14(11), 8640–8651 (2024).

15. J. C. DeMuth, Y. L. Kim, J. N. Hall, Z. H. Syed, K. Deng, F. A. Perras, M. S. Ferrandon, A. J. Kropf, C. Liu, D. M. Kaphan*, M. Delferro*, Silicon Nitride Surface Enabled Propane Dehydrogenation Catalyzed by Supported Organozirconium, Journal of the American Chemical Society, 146(21), 14404–14409 (2024).

14. J. Xu, C. Lund, P. Patel, Y. L. Kim, C. Liu*, Recent Advances on Computational Modeling of Supported Single-Atom and Cluster Catalysts: Characterization, Catalyst–Support Interaction, and Active Site Heterogeneity, Catalysts, 14(4), 224 (2024).

13. T. Sattasathuchana*, P. Xu*, C. Bertoni, Y. L. Kim, S. S. Leang, B. Q. Pham, M. S. Gordon*, The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems, Journal of Chemical Theory and Computation, 20(6), 2445–2461 (2024).

12. J. Xu, Y. L. Kim, R. Khurana, S. Havenridge, P. Patel, C. Liu*, Recent advances in X-ray absorption near edge structure (XANES) simulations for catalysis: Theories and applications, Annual Reports in Computational Chemistry, 20, 157–187 (2024).

11. J. N. Hall†, A. Chapovetsky†, U. Kanbur, Y. L. Kim, K. E. McCullough, Z. H. Syed, C. S. Johnson, M. S. Ferrandon, C. Liu, A. J. Kropf, M. Delferro*, D. M. Kaphan*, Oxidative Grafting for Catalyst Synthesis in Surface Organometallic Chemistry, ACS Applied Materials & Interfaces, 15(46), 53498–53514 (2023).

10. Y. L. Kim, M. S. Gordon, A. Garcia, J. W. Evans*, Rotational and translational diffusion of liquid n-hexane: EFP-based molecular dynamics analysis, The Journal of Chemical Physics, 156(11), 114503 (2022).

9. Y. L. Kim, J. W. Evans*, M. S. Gordon*, Molecular interactions in diffusion-controlled aldol condensation with mesoporous silica nanoparticles, Physical Chemistry Chemical Physics, 24(17), 10475–10487 (2022).

8. Y. L. Kim, Y. Han, J. W. Evans*, M. S. Gordon*, Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane, The Journal of Physical Chemistry A, 125(16), 3398–3405 (2021).

7. H. J. Jung, Y. L. Kim, H. Jang, M. Y. Choi*, M. H. Kim*, Pulse laser irradiation of electrospun TiO₂ nanofibers for the crystalline phase control and enhanced photocatalytic activity, Materials Letters, 181, 59–62 (2016).

6. Y. L. Kim†, Y. Ha†, N. S. Lee, J. G. Kim, J. M. Baik, C. Lee, K. Yoon*, Y. Lee*, M. H. Kim*, Hybrid architecture of rhodium oxide nanofibers and ruthenium oxide nanowires for electrocatalysts, Journal of Alloys and Compounds, 663, 574–580 (2016).

5. Y. L. Kim†, H. A. Choi†, N. S. Lee, B. Son, H. J. Kim, J. M. Baik, Y. Lee, C. Lee*, M. H. Kim*, RuO₂–ReO₃ composite nanofibers for efficient electrocatalytic responses, Physical Chemistry Chemical Physics, 17(11), 7435–7442 (2015).

4. H. Jung†, S. H. Chun†, J. Seok, Y. L. Kim, S. J. Lee, M. H. Kim*, N. S. Lee*, Single-crystalline ternary mixed metal oxide 1-dimensional nanostructures of Ir₁₋ₓ₋ᵧRuₓVᵧO₂ by vapour phase transport, CrystEngComm, 17(34), 6476–6482 (2015).

3. S. Kim†, Y. L. Kim†, A. Yu†, J. Lee, S. C. Lee, C. Lee, M. H. Kim*, Y. Lee*, Electrospun iridium oxide nanofibers for direct selective electrochemical detection of ascorbic acid, Sensors and Actuators B: Chemical, 196, 480–488 (2014).

2. Y. Lee, Y. L. Kim, M. H. Kim*, M. Lee*, Fluorescence imaging of nanobiomaterials: Thioflavin T in electrospun poly(vinyl alcohol) fibres, International Journal of Nanotechnology, 11, 502–508 (2014).

1. Y. Lee, Y. L. Kim, M. H. Kim*, M. Lee*, Influence of matrix rigidity on the internal twisting of electronically excited thioflavin T in polymer nanostructures, Chemical Physics Letters, 588, 141–144 (2013).

† These authors contributed equally to this work.