Our research group, grounded in the development of electronic structure theories and methods, employs multiscale computations and simulations to investigate material properties, thin-film growth, and chemical reactions, spanning interdisciplinary fields including chemistry, physics, materials, and biology.

1. Novel Electronic Structure Methods Based on Quantum Computing and Machine Learning

2. Microscopic Mechanisms of Dynamical Processes and Chemical Reactions

3. Theoretical Design and Computational Characterization of Functional Materials

1. Junying Yan, Chenxiao Jiang, Xiongzhi Zeng, Wanjie Song, Jie Yang, Xiaolin Ge, Liang Wu, Zhengjin Yang, Zhenyu Li,* Yaoming Wang,* and Tongwen Xu,*  Synthesis of deuterated acids and bases using bipolar membranes, Nature 2025, 643, 961. 

2. Yi-Chen Yin, Jing-Tian Yang, Jin-Da Luo, Gong-Xun Lu, Zhongyuan Huang, Jian-Ping Wang, Pai Li, Feng Li, Ye-Chao Wu, Te Tian, Yu-Feng Meng, Hong-Sheng Mo, Yong-Hui Song, Jun-Nan Yang, Li-Zhe Feng, Tao Ma, Wen Wen, Ke Gong, Lin-Jun Wang, Huan-Xin Ju, Yinguo Xiao, Zhenyu Li*, Xinyong Tao*, and Hong-Bin Yao*, A LaCl3-based lithium superionic conductor compatible with lithium metal, Nature 2023, 616, 77. 

3. Yi Fan, Jie Liu, Zhenyu Li*, and Jinlong Yang, Quantum Circuit Matrix Product State Ansatz for Large-Scale Simulations of Molecules, J. Chem. Theory Comput. 2023, 19, 5407. 

4. Zongyang Qiu, Li Song, Jin Zhao, Zhenyu Li*, and Jinlong Yang, The Nanoparticle Size Effect in Graphene Cutting: A 'Pac-Man' Mechanism, Angew. Chem. Int. Ed. 2016, 55, 9918. 

5. Ping Wu, Yue Zhang, Ping Cui, Zhenyu Li*, Jinlong Yang, and Zhenyu Zhang*, Carbon Dimers as the Dominant Feeding Species in Epitaxial Growth and Morphological Phase Transition of Graphene on Different Cu Substrates, Phys. Rev. Lett. 2015, 114, 216102.