Chemistry of actinide elements (An = Ac–Lr) is the key of radio- and nuclear chemistry. The actinide elements, especially Th, U and Pu lie at the heart of nuclear energy. Therefore, a detailed understanding of the formation, stability and properties of the characteristic compounds formed by them is of great theoretical significance for us to conduct nuclear-related experimental studies. In this regard, our research group has carried out the following theoretical research:

(1) Theoretical study on multiple bonds of heavy elements in small molecules;

(2) Theoretical Study on the stability and bonding of heavy element clusters;

(3) Theoretical prediction and solid-liquid multi-scale simulation of two-dimensional actinide materials ;

(4) Developing high-precision relativistic quantum chemistry methods based on quantum computation or machine learning;

We expect to reveal the secrets of actinide compounds step by step: from small molecules to clusters, from low-dimensional to high-dimensional materials. Based on our research, we hope we can point out the direction for the construction of actinide materials.