| 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 | 541 | 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 | 249 | 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 | 178 | 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 | 104 | 2017 |
| The Simplest Criegee Intermediate (H2CO–O): Isotopic Spectroscopy, Equilibrium Structure, and Possible Formation from Atmospheric Lightning MC McCarthy, L Cheng, KN Crabtree, O Martinez Jr, TL Nguyen, ... The Journal of Physical Chemistry Letters 4 (23), 4133-4139, 2013 | 97 | 2013 |
| 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 | 91 | 2018 |
| 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 | 90 | 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 |
| 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 | 82 | 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 | 81 | 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 | 69 | 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 | 65 | 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 | 62 | 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 | 58 | 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 | 56 | 2018 |
| Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods J Liu, L Cheng Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (6), e1536, 2021 | 54 | 2021 |
| 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 | 49 | 2012 |
| 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 | 48 | 2019 |
| A theoretical and experimental benchmark study of core-excited states in nitrogen RH Myhre, TJA Wolf, L Cheng, S Nandi, S Coriani, M Gühr, H Koch The Journal of Chemical Physics 148 (6), 2018 | 46 | 2018 |
| Analytic energy derivatives in relativistic quantum chemistry L Cheng, S Stopkowicz, J Gauss International Journal of Quantum Chemistry 114 (17), 1108-1127, 2014 | 45 | 2014 |
