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 | 152 | 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 | 78 | 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 | 62 | 2012 |

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 | 59 | 2013 |

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 | 58 | 2012 |

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 | 56 | 2010 |

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 | 53 | 2011 |

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 | 53 | 2008 |

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 | 48 | 2011 |

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 | 43 | 2014 |

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 | 42 | 2011 |

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, 2014 | 39 | 2014 |

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 | 36 | 2014 |

Isomeric Effect on Microscale Self‐Assembly: Interplay between Molecular Property and Solvent Polarity in the Formation of 1 D n‐Type Microbelts JY Wang, J Yan, Z Li, JM Han, Y Ma, J Bian, J Pei Chemistry–A European Journal 14 (26), 7760-7764, 2008 | 28 | 2008 |

Relativistic explicit correlation: Coalescence conditions and practical suggestions Z Li, S Shao, W Liu The Journal of chemical physics 136 (14), 144117, 2012 | 27 | 2012 |

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 | 26 | 2014 |

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 | 22* | 2016 |

Localization of Molecular Orbitals: From Fragments to Molecule Z Li, H Li, B Suo, W Liu Accounts of chemical research 47 (9), 2758-2767, 2014 | 22 | 2014 |

Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet–Doublet Transitions Z Li, W Liu Journal of chemical theory and computation 12 (1), 238-260, 2015 | 19 | 2015 |

Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin–orbit splittings of light … Z Cao, Z Li, F Wang, W Liu Physical Chemistry Chemical Physics 19 (5), 3713-3721, 2017 | 16 | 2017 |