Personal profile
Personal profile
1) What he had done before XJTLU
Prof. Heechae Choi (hereinafter Heechae) joined the Department of Chemistry and Materials Science, School of Science, XJTLU as a full professor in January 2023, after spending years at University of Cologne, Germany. He started his independent academic career in University of Cologne with a prestigious fellowship, MOPGA-GRI (Sep.2018 - Dec.2022) as one of only the 13 Laureates.
Before going to Germany, he founded two venture companies, Virtual Lab Inc. and Materials Lab (Mar.2016, Aug.2018), which provide materials simulation platform and consulting services to big manufacturing companies including Samsung Electronics, 3M, SK, MiCo.
2) His research outputs in academia and industry
He has developed several theory models for quality controls of mass produced functional materials running his technology-based business and doing academic work in parallel.Heechae has published more than 130 peer-reviewed papers (as of Sep. 2025) so far, and the h-index is 33, according to the Google Scholar statistics.
The projects that he conducted as the PI are mostly about the theory-based materials processing condition predictions for high-technology business such as
- Detoxifying drinking water of Seoul city, South Korea
- Artificial diamond synthesis optimization for low temperature processing by utilizing Thermodynamics
- Apples iPhone antenna materials
- Samsung Electronicss capacitor lifetime
- Reliance-Samsung network device
Research interests
1) Ai-driven small-molecule drug catalyst discovery
2) Drug synthesis with plasmonic reaction (theory & experiment)
3) Theory model developments for catalytic reactions of nanomaterials with considerations of electromagnetism and fluid dynamics
4) Machine learning driven detoxification drug design for heavy metal ions
5) Multi-scale simulations for semiconductor processing
Experience
Professor - Department of Chemistry and Materials Science, XJTLU - Jan.2023 to Present
Visiting Professor - Dept. of Chemistry, University of Cologne - Jan. 2023 to Present
Group Leader (Principal Investigator) - University of Cologne - Sep.2018 to Dec. 2022
Adjunct Professor - Dept. Metallurgical and Materials Eng., IIT-Madras - Apr. 2022 to Dec. 2022
CEO, Founder - Materials Lab, Aug. 2018 to Present
CSO - MOP Materials - Aug. 2021 to Present
CSO, Co-founder - Virtual Lab Inc. - Mar.2016 to June 2018
Postdoc - Korea Institute of Science Technology (KIST) - Mar. 2012 to Feb. 2016
Teaching
Physical Chemistry (CHE 202)
Further Key Skills in Chemistry (CHE203) - Math part, co-teaching
Semiconductor Materials (MTS205) - In preparation for new BEng MSE programme from S2-AY2627
Awards and honours
[Provincial Talent- China] ... Jiangsu Top Talent - October 2024. 1,000,000 RMB
[National Talent- Germany] ... One of 13 MOPGA-GRI Fellows - May 2018. 1,100,000 Euro. (~ 9,200,000 RMB)
[National Talent- Korea] ... Top 40 in the whole country (South Korea) KRCF grant for young scientists - May 2012. 150,000,000 KRW (~760,000 RMB)
*Similar with China's Young Thousand Talent (YTT) Program*
#1 Excellence PhD Thesis Award, Engineering School of Hanyang University (Only one out of 140 PhD receipients) - Feb. 2012
Top 10 Excellence Thesis of Graduate School, Hanyang University (Among 900) - Feb. 2012
Academic Excellence Award of "Research Supervision" , Xi'an Jiaotong-Liverpool University - July 2025
Related documents
Education/Academic qualification
PhD, Department of Materials Science and Engineering, Hanyang University - 2012
BA, Department of Ceramic Engineering, Hanyang University - 2006
Research areas
- Computational materials engineering
- Semiconductor Physics
- Catalysis
- Pharmaceutical Chemistry
- Photochemistry
- Simulation
Keywords
- TP Chemical technology
- Material Chemistry
- Pharmaceutical Chem
- Semiconductor
- simulation
Person Types
- Staff
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 2 Zero Hunger -
SDG 3 Good Health and Well-being -
SDG 6 Clean Water and Sanitation -
SDG 7 Affordable and Clean Energy -
SDG 11 Sustainable Cities and Communities -
SDG 13 Climate Action -
SDG 14 Life Below Water
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Collaborations and top research areas from the last five years
Projects
- 4 Active
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The Construction of External Field-Responsive CO2 Adsorbents and the Study of the Enhanced CO2 Adsorption Mechanisms
Ding, L. (PI) & Choi, H. (Team member)
1/01/25 → 31/12/28
Project: Governmental Research Project
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Atomic-scale control of functional nanomaterials in energy conversion technology, pharmaceutical science, and semiconductor processing
Choi, H. (PI)
1/10/24 → 1/10/27
Project: Internal Research Project
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Combined Fluid Dynamics and Electrochemistry Study for Advanced Catalyst Design with Considerations of Catalyst Morphology and Facility Conditions
Choi, H. (PI)
1/01/24 → 31/12/26
Project: Internal Research Project
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Suzhou Industrial Park High Quality Innovation Platform of Functional Molecular Materials and Devices
Yang, L. (PI), Liu, C. (Team member), Lu, Q. (Team member), Papadikis, K. (Team member), Choi, H. (Team member), Lin, Y. (Team member), Xue, X. (Team member), Huang, X. (Team member), Ding, M. (Team member), Wang, X. (Team member), Zhang, Q. (Team member), JIN, X. (Team member), Matziari, M. (Team member), Ding, L. (Team member), Li, D. (Team member), Dennis, J. (Team member), Dong, Q. (Team member), 张开周 (Team member), 由冬琦 (Team member) & 郜明文 (Team member)
1/09/23 → 30/08/26
Project: Governmental Research Project
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Asymmetric hydrogenation of N-heterocycles for pharmaceutical intermediates: synthetic strategies and theoretical perspectives
Pu, Y., Shao, T., Yang, S., Cho, H., Kim, C., Sim, U., Wang, S. & Choi, H., 2026, (Accepted/In press) In: Organic and Biomolecular Chemistry.Research output: Contribution to journal › Review article › peer-review
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Direct work function tuning via boron-acceptor substitution on an iron phthalocyanine ligand for a boosted oxygen reduction reaction in brine-seawater batteries
Kim, S., Xu, Y., Kim, S., Lee, J., Choi, H. & Li, O. L., 1 Jan 2026, In: EES Catalysis. 4, 1, p. 134-145 12 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Oxyanion-regulated Fe–NiMoN electrocatalyst for efficient and durable alkaline seawater electrolysis: Advancing energy chemistry through interface engineering
Mahadik, S., Surendran, S., Choi, J., Jeong, G. H., Lim, H., Janani, G., An, T. Y., Moon, D. J., Lu, X., Kwon, G., Choi, H., Choi, C. H., Bae, K., Kim, T. H. & Sim, U., 23 Jan 2026, In: International Journal of Hydrogen Energy. 203, 153017.Research output: Contribution to journal › Article › peer-review
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Advances in design principles of nanostructured heterojunction catalysts for photoelectrochemical hydrogen evolution reactions: a mini-review
Oh, D. K., Ha, S., Lim, Y., Moon, D. J., Jeong, G. H., An, T. Y., Kim, J., Surendran, S., Lu, X., Choi, H., Kwon, G., Yun, Y. H. & Sim, U., 8 Oct 2025, (E-pub ahead of print) In: Journal of the Korean Ceramic Society.Research output: Contribution to journal › Review article › peer-review
3 Citations (Scopus) -
Awakening catalytically active surface of BaRuO<sub>3</sub> thin film for alkaline hydrogen evolution
Lee, J., Kim, D.-H., Ji, S., Lee, S.-A., Choi, H. & Choi, W. S., 9 Oct 2025, (Accepted/In press) In: Chinese Journal of Catalysis.Research output: Contribution to journal › Article › peer-review
Activities
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International Materials Science and Engineering Congress - MSE 2026
Choi, H. (Organiser)
29 Sept 2026 → 1 Oct 2026Activity: Participating in or organising an event › Organising an event e.g. a conference, workshop, …
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Atomic-Scale Modeling and Theory for Catalytic and Photocatalytic Reactions on Heterointerfaces and Grain Boundaries of Semiconductors
Choi, H. (Keynote speaker)
12 Jan 2026 → 15 Jan 2026Activity: Talk or presentation › Presentation at conference/workshop/seminar
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Theory model and simulation of photochemical reactions and catalysis of semiconductor heterointerfaces and grain boundaries
Choi, H. (Invited speaker)
17 Dec 2025 → 19 Dec 2025Activity: Talk or presentation › Presentation at conference/workshop/seminar
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原子尺度建模在耐腐蚀海水电催化剂 开发与设计中的应用
Jiang, S. (Speaker) & Choi, H. (Speaker)
12 Dec 2025 → 17 Dec 2025Activity: Talk or presentation › Presentation at conference/workshop/seminar
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Development of High - Efficiency HEA Catalysts for Indole Hydrogenation: An Innovative Pathway via the Synergy of DFT and Experiment
Pu, Y. (Speaker) & Choi, H. (Speaker)
12 Dec 2025 → 16 Dec 2025Activity: Talk or presentation › Presentation at conference/workshop/seminar