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
本研究组从材料的电子结构出发，采用多尺度计算与模拟方法，对材料物性、薄膜生长、化学反应、电子输运、分子光谱等进行研究，涉及化学、物理、材料以及生物等多学科交叉。
1. 动力学过程与化学反应的微观机理
2. 功能材料的理论设计与计算表征
3. 分子器件的输运性质
4. 密度泛函理论及相关数值方法
1. 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.
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. 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
4. 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.
5. Zhenyu Li, Darius Abramavicius, and Shaul Mukamel*, Probing Electron Correlations in Molecules by Two-Dimensional Coherent Optical Spectroscopy, J. Am. Chem. Soc. 2008, 130, 3509