The Center for Theoretical Chemistry and Intelligent Computing at BNU aims to develop quantum, classical, and quantum-classical hybrid electronic structure methods and dynamics theories. It is dedicated to exploring the microscopic nature of photochemical, photobiological, and related processes and to realizing the rational design and intelligent screening of molecule-based photofunctional materials. The Center not only resolves critical fundamental scientific issues but also actively collaborates with enterprises to innovate new molecule-based display materials and associated photofunctional materials, ultimately fulfilling major national strategic demands.