姓名:李震宇
职称:教授
单位:中国科学技术大学
邮箱:zyli@ustc.edu.cn
本研究组从电子结构理论与方法发展出发，通过多尺度计算与模拟，对材料物性、薄膜生长、化学反应等进行研究，涉及化学、物理、材料以及生物等多学科交叉。
1. 基于量子计算与机器学习的电子结构新方法；
2. 动力学过程与化学反应的微观机理；
3. 功能材料的理论设计与计算表征。
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.