Zhendong Li*, Sheng Guo, Qiming Sun, and Garnet Kin-Lic Chan*, The electronic landscape of the P-cluster of nitrogenase, arXiv:1810.10196.
Chuhuan He, Zhendong Li*, Yibo Lei, Wenli Zou, and Bingbing Suo*, Unraveling the emission mechanism of radical-based organic light-emitting diodes, J. Phys. Chem. Lett., 10, 574 (2019).
Zhendong Li, Junhao Li, Nikesh S. Dattani, C. J. Umrigar, and Garnet Kin-Lic Chan*, The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations, J. Chem. Phys. 150, 024302 (2019).
Matthew J. O’Rourke, Zhendong Li, and Garnet Kin-Lic Chan*, Efficient representation of long-range interactions in projected entangled-pair operators, Phys. Rev. B 98, 205127 (2018).
Zhendong Li* and Garnet Kin-Lic Chan*, Spin-projected matrix product states: versatile tool for strongly correlated systems, J. Chem. Theory Comput. 13, 2681 (2017).
Zhendong Li* and Garnet Kin-Lic Chan*, Hilbert space renormalization for the many-electron problem, J. Chem. Phys. 144, 084103 (2016).
Zhendong Li*, Sihong Shao*, and Wenjian Liu*, Classifications and canonical forms of tensor product expressions in the presence of permutation symmetries, arXiv:1604.06156.
Zhendong Li* and Wenjian Liu*, Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet–Doublet Transitions, J. Chem. Theory Comput. 12, 238 (2016).
Zhendong Li and Wenjian Liu*, First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TDDFT levels, J. Chem. Phys. 141, 014110 (2014). (JCP Editor’s Choice for 2014)
Zhendong Li, Yunlong Xiao, and Wenjian Liu*, On the spin separation of algebraic two-component relativistic Hamiltonians, J. Chem. Phys. 137, 154114 (2012).
Zhendong Li (co-first author), Sihong Shao (co-first author), and Wenjian Liu*, Relativistic explicit correlation: Coalescence conditions and practical suggestions, J. Chem. Phys. 136, 144117 (2012).
Zhendong Li and Wenjian Liu*, Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation, J. Chem. Phys. 135, 194106 (2011).
Zhendong Li, Wenjian Liu*, Yong Zhang, and Bingbing Suo, Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application, J. Chem. Phys. 134, 134101 (2011).
Zhendong Li and Wenjian Liu*, Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory, J. Chem. Phys. 133, 064106 (2010).