Personal profile
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Research interests
Our research focuses on the design and discovery of novel advanced materials using state-of-the-art computational and theoretical methods, broadly classified into these research themes:
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Ab initio characterization of surfaces and interfaces in complex materials
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Multifarious computational design of complex materials from first-principles
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Modern machine learning methods and models for digital materials science
Professional Information
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Fellow of the Institute of Physics (FInstP), UK (Since 2021)
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Fellow of the Royal Society of Chemistry (FRSC), UK (Since 2018)
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Chartered Scientist (CSci), Science Council, UK (Since 2014)
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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SDG 4 Quality Education -
SDG 7 Affordable and Clean Energy -
SDG 9 Industry, Innovation, and Infrastructure -
SDG 13 Climate Action -
SDG 17 Partnerships for the Goals
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Collaborations and top research areas from the last five years
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Accelerated Discovery of High Performance Ni3S4/Ni3Mo HER Catalysts via Bayesian Optimization
Namuersaihan, N., Zhao, Z., Conquest, O. J., Shu, Y., Sun, H., Su, C., Cheng, Q., Soon, A., Stampfl, C. & Huang, J., 2026 May 4, In: Advanced Functional Materials. 36, 36, e28363.Research output: Contribution to journal › Article › peer-review
Open Access1 Link opens in a new tab Citation (Scopus) -
Atomistic Insights into the Electrochemical Oxygen Evolution Activity of Hollandite IrO2 Surfaces
Lee, S., Kang, K., Lee, T. & Soon, A., 2026 Jan 30, In: Advanced Science. 13, 6, e14939.Research output: Contribution to journal › Article › peer-review
Open Access -
Lithiophilic Current Collector Without Interfacial Penalty in Zero-Excess Lithium Metal Batteries
Seo, J., Lee, S., Jeon, S., Lim, M., Koo, H., Hong, S. T., Jang, W., Soon, A. & Lee, H., 2026, (Accepted/In press) In: Advanced Science.Research output: Contribution to journal › Article › peer-review
Open Access -
Mechanistic Origins of Structural Failure in Deeply-Lithiated LixMoS2
Heo, G., Lee, G., Lee, K. T., Soon, A. & Lee, T., 2026, (Accepted/In press) In: Energy and Environmental Materials.Research output: Contribution to journal › Article › peer-review
Open Access -
pH-dependent mechanism of oxygen evolution in highly disordered RuO2 nanosheets
Jin, X., Lee, T., Park, J., Kim, J., Park, S. B., Yun, S. Y., Sung, Y. E., Kim, D. W., Kim, M. G., Soon, A. & Hwang, S. J., 2026 Dec, In: Nature communications. 17, 1, 672.Research output: Contribution to journal › Article › peer-review
Open Access4 Link opens in a new tab Citations (Scopus)