Abstract: In this mini-review article, we highlight the importance of theoretical actinide chemistry in developing heavy-element chemistry. The computational research efforts in China on actinide small molecules and complexes are briefly summarized. The article mainly focuses on the theoretical investigations that have been carried out by the present authors and collaborators on actinide systems with multiple chemical bonds, with special attention to the double- and triple-bonded complexes containing actinide and main-group elements.