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), 214108, 2020 | 316 | 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), 104106, 2007 | 214 | 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), 084114, 2011 | 147 | 2011 |

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 | 90 | 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), 214101, 2007 | 82 | 2007 |

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 | 79 | 2017 |

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), 244113, 2009 | 71 | 2009 |

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 | 60 | 2019 |

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), 144108, 2018 | 59 | 2018 |

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), 144102, 2009 | 58 | 2009 |

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), 081101, 2009 | 57 | 2009 |

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 | 55 | 2019 |

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), 244112, 2011 | 48 | 2011 |

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), 024105, 2012 | 46 | 2012 |

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), 034106, 2018 | 43 | 2018 |

Analytic energy derivatives in relativistic quantum chemistry L Cheng, S Stopkowicz, J Gauss International Journal of Quantum Chemistry 114 (17), 1108-1127, 2014 | 39 | 2014 |

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), 054105, 2013 | 39 | 2013 |

A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications S Mao, L Cheng, W Liu, D Mukherjee The Journal of Chemical Physics 136 (2), 024106, 2012 | 37 | 2012 |

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), 044108, 2018 | 36 | 2018 |

Analytic second derivatives for the spin-free exact two-component theory L Cheng, J Gauss The Journal of chemical physics 135 (24), 244104, 2011 | 36 | 2011 |