Advancing Materials Science through Computational Innovation
We develop and apply ab initio and machine learning methods to investigate electronic, optical, and magnetic properties.
Research Interests
AI-driven methods
- ML for atomistic simulations: Leveraging AI and ML techniques to accelerate computational modelling of large-scale complex systems.
- AI-driven synthesis: Accessing large combinatorial spaces for experimental material design.
Electronic structure
- Magnetism: Investigating electronic and magnetic properties of 3d/4f materials using ab initio methods.
- Vibronic coupling: Coupling between vibrational and electronic degrees of freedom.
Recent Publications
- Long-Range Charge Transfer (LRCT)-Driven Enhancement of SOC and rISC in Donor-Modified MR-TADF Emitters is published in Journal of Chemical Theory and Computation (2026) [doi]
- Zeeman Level Anti-Crossing and Slow Magnetic Relaxation in an S-Functionalized Abnormal NHC-Supported Linear CoII3 Single-Molecule Magnet is published in Inorganic Chemistry (2026) [doi]
- Homochiral toroidal spin state in Dy(III)-based single-molecule toroics is published in Nature Chemistry (2026) [doi]
- Air stable photo-redox active elusive Cr(iii)-tri-dithiolene-radical complexes as a new class of pseudo-supercapacitors with high capacitance: enhancement of energy storage with heavier chalcogenide is published in Journal of Materials Chemistry A (2026) [doi]
- Silaiminyl-Silylene-Derived Unsymmetrical Diradicaloid Silacycles Isolated in Three Different Charge and Spin States is published in Inorganic Chemistry (2025) [doi]
Recent News
- Aug 2026 — Ziyu (MSc), Zhen Ting (FYP), and Felicia (vistor) join the group. Elizabeth returns to the group as a PhD student, while Ben and Shaw Fong return as FYP students. Welcome everyone!
- Jun 2026 — Rebirth of the group website! Implemented by Brian with the help of opinionated group members to steer development.
- Mar 2026 — Liang Han has successfully completed his UROPS project. Congratulations!
- Jun 2025 — Hazel and Liang Han join the group as UROPS students. Welcome!
Join Us!
We are always on the lookout for motivated researchers at any level (postdoc, PhD, MSc or undergraduate) to join our team! Please reach out if you are interested in our work.
Contact the PI