PySCF: the Python‐based simulations of chemistry framework Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1340, 2018 | 1480 | 2018 |

Matrix product operators, matrix product states, and *ab initio* density matrix renormalization group algorithmsGKL Chan, A Keselman, N Nakatani, Z Li, SR White The Journal of chemical physics 145 (1), 014102, 2016 | 234 | 2016 |

On the spin separation of algebraic two-component relativistic Hamiltonians Z Li, Y Xiao, W Liu The Journal of chemical physics 137 (15), 154114, 2012 | 146 | 2012 |

Low rank representations for quantum simulation of electronic structure M Motta, E Ye, JR McClean, Z Li, AJ Minnich, R Babbush, GKL Chan npj Quantum Information 7 (1), 83, 2021 | 134 | 2021 |

BDF: A relativistic electronic structure program package Y Zhang, B Suo, Z Wang, N Zhang, Z Li, Y Lei, W Zou, J Gao, D Peng, ... The Journal of Chemical Physics 152 (6), 064113, 2020 | 115 | 2020 |

Combining spin-adapted open-shell TD-DFT with spin–orbit coupling Z Li, B Suo, Y Zhang, Y Xiao, W Liu Molecular Physics 111 (24), 3741-3755, 2013 | 106 | 2013 |

The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations Z Li, J Li, NS Dattani, CJ Umrigar, GKL Chan The Journal of chemical physics 150 (2), 024302, 2019 | 103 | 2019 |

Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application Z Li, W Liu, Y Zhang, B Suo The Journal of chemical physics 134 (13), 134101, 2011 | 102 | 2011 |

Theoretical and numerical assessments of spin-flip time-dependent density functional theory Z Li, W Liu The Journal of chemical physics 136 (2), 024107, 2012 | 95 | 2012 |

First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels Z Li, W Liu The Journal of chemical physics 141 (1), 014110, 2014 | 94 | 2014 |

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory Z Li, W Liu The Journal of chemical physics 133 (6), 064106, 2010 | 94 | 2010 |

Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations Z Li, S Guo, Q Sun, GKL Chan Nature Chemistry 11 (11), 1026-1033, 2019 | 93 | 2019 |

Linear-scaling time-dependent density functional theory based on the idea of “from fragments to molecule” F Wu, W Liu, Y Zhang, Z Li Journal of Chemical Theory and Computation 7 (11), 3643-3660, 2011 | 82 | 2011 |

Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation Z Li, W Liu The Journal of chemical physics 135 (19), 194106, 2011 | 81 | 2011 |

First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels Z Li, B Suo, W Liu The Journal of chemical physics 141 (24), 244105, 2014 | 79 | 2014 |

On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular properties Z Li, Y Xiao, W Liu The Journal of chemical physics 141 (5), 054111, 2014 | 77 | 2014 |

Solvent effects on the optical spectra and excited-state decay of triphenylamine-thiadiazole with hybridized local excitation and intramolecular charge transfer D Fan, Y Yi, Z Li, W Liu, Q Peng, Z Shuai The Journal of Physical Chemistry A 119 (21), 5233-5240, 2015 | 73 | 2015 |

Time-step targeting time-dependent and dynamical density matrix renormalization group algorithms with ab initio Hamiltonians E Ronca, Z Li, CA Jimenez-Hoyos, GKL Chan Journal of chemical theory and computation 13 (11), 5560-5571, 2017 | 70 | 2017 |

Acetonitrile-vapor-induced color and luminescence changes in a cyclometalated heteroleptic iridium complex Z Liu, Z Bian, J Bian, Z Li, D Nie, C Huang Inorganic chemistry 47 (18), 8025-8030, 2008 | 60 | 2008 |

Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions. Z Li, W Liu Journal of chemical theory and computation 12 (6), 2517, 2016 | 54* | 2016 |