Singapore, Singapore
I integrate quantum-chemical modeling, machine learning, and high-performance computing to advance green chemistry and sustainable catalysis. As a Senior Research Fellow at the National University of Singapore, I facilitate cross-disciplinary projects translating atomic-scale insights into scalable catalytic solutions. I developed the first computational model of palladium catalyst system evolution in (cross)coupling reactions [ACS Catal. 2019, 9, 3991], a cornerstone of fine organic synthesis, widely cited and experimentally validated. I co-authored a highly cited Chemical Reviews article on computational approaches to 3d transition-metal catalysis [Chem. Rev. 2019, 119, 2453], shaping research directions in 3d metal catalysis. I also proposed a novel class of greener ligands for cross-coupling, introducing enzyme-mimetic Pd-based catalysts [J. Org. Chem. 2024, 89, 8478]. I have supervised multiple BSc and MSc students and co-supervised PhD students, leading to several publications. I actively review for journals including Nature Communications, Chemical Science, Nanoscale, and others across RSC, Springer Nature, ACS, Elsevier, and Wiley. My submitted projects received over €333k in research funding and €17k in teaching grants. (Co-)corresponding author of 10 peer-reviewed articles and co-author of over 20 articles: https://scholar.google.com/citations?user=oI5w5IgAAAAJ&hl=en
• Drive research in computational catalyst design and AI-driven chemical discovery for sustainable chemistry (CO₂ conversion, green organic synthesis). • Develop machine learning models (scikit-learn, TensorFlow, RDKit) to predict catalyst reactivity and optimize reaction pathways. • Deliver invited talks at major conferences (e.g., ISTCP 2024, scheduled: IUPAC 2025 WCC, AI4X Singapore) and research centers across Asia (Syncat@Beijing, HK Quantum AI Lab Ltd., etc.). • Publish as (co-)corresponding author in flagship journals. • Mentor undergraduate (UROP, UREx) and postgraduate students on AI- and computing-driven projects. • Enhance teaching skills through NUS programs (e.g., 30-hour Course Design Institute, 2024) with focus on syllabus development, inclusive education, blended and project learning. • Build international collaborations to accelerate sustainable materials discovery. • Reviewer for RSC, ACS, Springer Nature, Elsevier, and Wiley journals.
• Led research in computational catalyst design and AI-driven chemical discovery for sustainable chemistry and organic synthesis. • Secured €334k in competitive research and course development grants. • Developed and taught two new interdisciplinary courses on AI in Chemistry. • Supervised and co-supervised MSc and PhD students, leading to multiple co-authored publications. • Applied machine learning and quantum chemical methods to study dynamic transformations of Pd and Pt catalysts. • Collaborated across institutions and departments on interdisciplinary catalyst design projects. • Discontinued the role due to emigration.
• Designed and taught undergraduate courses on Python programming and Quantum Chemistry for BSc students. • Integrated computational tools (ML, QSAR/QSPR) into chemistry education. • Supervised BSc and MSc research projects leading to co-authored publications. • Organized speaker scheduling, session logistics, and panel discussions as Scientific Secretary at Mendeleev 2021 International Conference (Computer Modelling and Cheminformatics section). • Mentored students who progressed to top-tier international PhD programs. • Aligned course development with interdisciplinary educational goals.