Nanyang Technological University, SingaporeLi’s GroupSchool of Materials Science and Engineering

Welcome to Li’s Group.

We explore the chemical and optical properties of nanomaterials and their interactions with molecules and semiconductors through theoretical and computational methods.

Li’s Group at a group outing

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RESEARCH

Three connected directions

From electronic structure to data-driven discovery, the group develops computational approaches for complex materials problems.

01

Heterogeneous Catalysis

Theory and computation are used to resolve catalytic processes at molecular and atomic scales, supporting the design of active, selective and resilient materials.

Conceptual molecular view of a heterogeneous catalytic reaction on a crystalline surface
02

Artificial Intelligence for Materials Discovery

Data-efficient models and physically informed descriptors enable a deliberate search for functional materials and molecular systems.

Active-learning loop for artificial-intelligence-assisted materials discovery
03

Assembly of Nanostructures

We study how chemical and optical properties emerge when nanoscale building blocks interact with molecules and semiconductors.

Conceptual assembly of nanoscale building blocks on a semiconductor surface