Coupled-cluster techniques for computational chemistry: The CFOUR program package DA Matthews, L Cheng, ME Harding, F Lipparini, S Stopkowicz, TC Jagau, ... The Journal of Chemical Physics 152 (21), 2020 | 473 | 2020 |

Making four-and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule” D Peng, W Liu, Y Xiao, L Cheng The Journal of chemical physics 127 (10), 2007 | 238 | 2007 |

Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian L Cheng, J Gauss The Journal of chemical physics 135 (8), 2011 | 166 | 2011 |

Bond dissociation energies for diatomic molecules containing 3d transition metals: benchmark scalar-relativistic coupled-cluster calculations for 20 molecules L Cheng, J Gauss, B Ruscic, PB Armentrout, JF Stanton Journal of chemical theory and computation 13 (3), 1044-1056, 2017 | 97 | 2017 |

The Simplest Criegee Intermediate (H_{2}CO–O): Isotopic Spectroscopy, Equilibrium Structure, and Possible Formation from Atmospheric LightningMC McCarthy, L Cheng, KN Crabtree, O Martinez Jr, TL Nguyen, ... The Journal of Physical Chemistry Letters 4 (23), 4133-4139, 2013 | 94 | 2013 |

Four-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches Y Xiao, W Liu, L Cheng, D Peng The Journal of chemical physics 126 (21), 2007 | 89 | 2007 |

Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals L Cheng, Y Xiao, W Liu The Journal of chemical physics 131 (24), 2009 | 85 | 2009 |

An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling J Liu, L Cheng The Journal of Chemical Physics 148 (14), 2018 | 79 | 2018 |

Benchmark calculations of K-edge ionization energies for first-row elements using scalar-relativistic core–valence-separated equation-of-motion coupled-cluster methods J Liu, D Matthews, S Coriani, L Cheng Journal of chemical theory and computation 15 (3), 1642-1651, 2019 | 74 | 2019 |

Performance of delta-coupled-cluster methods for calculations of core-ionization energies of first-row elements X Zheng, L Cheng Journal of chemical theory and computation 15 (9), 4945-4955, 2019 | 71 | 2019 |

Exact two-component relativistic theory for nuclear magnetic resonance parameters Q Sun, W Liu, Y Xiao, L Cheng The Journal of chemical physics 131 (8), 2009 | 68 | 2009 |

Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessment of different approaches L Cheng, Y Xiao, W Liu The Journal of chemical physics 130 (14), 2009 | 63 | 2009 |

Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals J Liu, Y Shen, A Asthana, L Cheng The Journal of Chemical Physics 148 (3), 2018 | 58 | 2018 |

Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian L Cheng, J Gauss The Journal of chemical physics 134 (24), 2011 | 54 | 2011 |

Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods L Cheng, F Wang, JF Stanton, J Gauss The Journal of chemical physics 148 (4), 2018 | 51 | 2018 |

A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments S Mao, L Cheng, W Liu, D Mukherjee The Journal of Chemical Physics 136 (2), 2012 | 48 | 2012 |

Analytic energy derivatives in relativistic quantum chemistry L Cheng, S Stopkowicz, J Gauss International Journal of Quantum Chemistry 114 (17), 1108-1127, 2014 | 44 | 2014 |

Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods J Liu, L Cheng Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (6), e1536, 2021 | 42 | 2021 |

Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach L Cheng, J Gauss, JF Stanton The Journal of Chemical Physics 139 (5), 2013 | 42 | 2013 |

Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals A Asthana, J Liu, L Cheng The Journal of chemical physics 150 (7), 2019 | 41 | 2019 |