代表性论文
[1] Fanghui Mi, Ying Ou, Rui Luo, Shixian Wang, Zhijun Zhang*, Chunwen Sun*, Zhaoxiang Wang* and Yurui Gao*. Microscopic insights into the ring-opening reaction of ethylene carbonate on LiCoO2 by on-the-fly machine learning molecular dynamics. Journal of Materials Chemistry A, 13, 15213-15221 (2025). DOI: 10.1039/D5TA01193K
[2] Fusheng Yin, Zhijun Zhang*, Yuling Fang, Chunwen Sun*. Insight into the mechanism of Li ion diffusion in fluorine-doped Li1.3Al0.3Ti1.7(PO4)3 as an electrolyte for solid lithium metal batteries. Journal of Energy Storage, 73(A), 108950 (2023). DOI: 10.1016/j.est.2023.108950
[3] Zhijun Zhang, Xinzijian Liu, Kangyu Yan, Mark Tuckerman, Jian Liu. Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular Dynamics. Journal of Physical Chemistry A, 123(28), 6056-6079 (2019). DOI: 10.1021/acs.jpca.9b02771
[4] Zhijun Zhang, Kangyu Yan, Xinzijian Liu, Jian Liu. A leap-frog algorithm-based efficient unified thermostat scheme via molecular dynamics. Chinese Science Bulletin，63(33), 3467-3483 (2018). DOI: 10.1360/N972018-00908.
[5] Zhijun Zhang, Xinzijian Liu, Zifei Chen, Haifeng Zheng, Kangyu Yan, Jian Liu. A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics. Journal of Chemical Physics, 147, 034109 (2017). DOI: 10.1063/1.4991621.
[6] Zhijun Zhang, Bin Li, Zhitao Shen, Yinghui Ren, Wensheng Bian. Efficient quantum calculation of the vibrational states of acetylene. Chemical Physics, 400, 1-7 (2012). DOI: 10.1016/j.chemphys.2012.01.010.
[7] Zhijun Zhang, Haitao Ma, Wensheng Bian. Accurate quantum mechanical study of the Renner-Teller effect in the singlet CH2. Journal of Chemical Physics, 135, 154303 (2011). DOI: 10.1063/1.3651081.
