Xiaojun Wu is a professor of computational chemistry and materials at school of chemistry and materials sciences of USTC. He serves as Director of Undergraduate Academic Affairs Office. Xiaojun Wu holds bachelor (2000) and doctor (2005) degrees from USTC. He received the awards of CCS Tang AO-Chin Youth Award on Theoretical Chemistry, Changjiang Young Scholars Program by MOE and National Distinguished Young Scholars (NSFC). He has published over 350 scientific papers in computational chemistry and materials with a H-index of 92.

first-principles calculation of electronics, structure prediction and materials design, chemical and physical process at interface and surface, functional materials (spintronics, energy storage, and photocatalyst)

There are two possible projects that students may involve in intern period. 1. Theoretical simulation and design of low-dimensional materials for photocatalytic overall water splitting. 2. Theoretical simulation and design of low-dimensional magnetic materials for spintronic devices. First-principles calculations and machine-learning based methods are used in these two projects.

Quantum Physics or Quantum Chemistry, Computer Skills