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