We are a computational chemistry group specializing in molecular simulations of energy materials. We are affiliated with the AI4EC Lab at Xiamen University in Xiamen, China.

Our research focuses on the development and application of advanced computational chemistry methods, including Molecular Dynamics, first-principles calculations, and machine-learning approaches. We investigate the structure, dynamics, and properties of complex materials, with a particular interest on designing and optimizing innovative materials for energy storage and conversion applications, such as supercapacitors and batteries.

Research interests:

• Interfacial structure and dynamics
• Ion transport and diffusion
• Porous electrode materials
• Condensed electrolytes
• Machine learning for materials discovery

We are always looking for talented and motivated students to join our group. If you are interested in pursuing a PhD or Master’s degree in computational chemistry, please feel free to contact Dr. Sheng Bi.

News

April, 2025: I officially joined Xiamen University as an Associate Professor.

Sep, 2025: I was awarded the NSFC Young Scientists Fund (国自然青年项目C).

Dec, 2025: I have been selected for a national-level young talent program (国家级青年人才项目) and received the associated research funding; I have also been appointed as a Nanqiang A Professor at Xiamen University (南强青年拔尖人才A岗).