| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3033 | 2015 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 651 | 2021 |
| Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance J Liu, WZ Liang The Journal of chemical physics 135 (18), 2011 | 121 | 2011 |
| Beyond time-dependent density functional theory using only single excitations: Methods for computational studies of excited states in complex systems JM Herbert, X Zhang, AF Morrison, J Liu Accounts of chemical research 49 (5), 931-941, 2016 | 93 | 2016 |
| Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation J Liu, WZ Liang The Journal of chemical physics 135 (1), 2011 | 86 | 2011 |
| Time-dependent approach to resonance Raman spectra including Duschinsky rotation and Herzberg–Teller effects: Formalism and its realistic applications H Ma, J Liu, WZ Liang Journal of Chemical Theory and Computation 8 (11), 4474-4482, 2012 | 61 | 2012 |
| 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Rhee Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Chem. Commun 54, 6883-6886, 2018 | 54 | 2018 |
| Pair–pair approximation to the generalized many-body expansion: An alternative to the four-body expansion for ab initio prediction of protein energetics via molecular fragmentation J Liu, JM Herbert Journal of Chemical Theory and Computation 12 (2), 572-584, 2016 | 53 | 2016 |
| Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model J Liu, WZ Liang The Journal of Chemical Physics 138 (2), 2013 | 51 | 2013 |
| Simulating periodic systems on a quantum computer using molecular orbitals J Liu, L Wan, Z Li, J Yang Journal of Chemical Theory and Computation 16 (11), 6904-6914, 2020 | 40 | 2020 |
| An efficient adaptive variational quantum solver of the Schrödinger equation based on reduced density matrices J Liu, Z Li, J Yang The Journal of chemical physics 154 (24), 2021 | 38 | 2021 |
| An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers J Liu, JM Herbert The Journal of Chemical Physics 143 (3), 2015 | 32 | 2015 |
| Accelerating excitation energy computation in molecules and solids within linear-response time-dependent density functional theory via interpolative separable density fitting … W Hu, J Liu, Y Li, Z Ding, C Yang, J Yang Journal of Chemical Theory and Computation 16 (2), 964-973, 2020 | 30 | 2020 |
| An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics J Liu, W Thiel The Journal of Chemical Physics 148 (15), 2018 | 28 | 2018 |
| Interpolative separable density fitting decomposition for accelerating Hartree–Fock exchange calculations within numerical atomic orbitals X Qin, J Liu, W Hu, J Yang The Journal of Physical Chemistry A 124 (27), 5664-5674, 2020 | 27 | 2020 |
| Equation-of-motion theory to calculate accurate band structures with a quantum computer Y Fan, J Liu, Z Li, J Yang The Journal of Physical Chemistry Letters 12 (36), 8833-8840, 2021 | 24 | 2021 |
| Variational formulation of the generalized many-body expansion with self-consistent charge embedding: Simple and correct analytic energy gradient for fragment-based ab initio … J Liu, B Rana, KY Liu, JM Herbert The journal of physical chemistry letters 10 (14), 3877-3886, 2019 | 24 | 2019 |
| Large-scale simulation of quantum computational chemistry on a new sunway supercomputer H Shang, L Shen, Y Fan, Z Xu, C Guo, J Liu, W Zhou, H Ma, R Lin, Y Yang, ... SC22: International Conference for High Performance Computing, Networking …, 2022 | 23 | 2022 |
| Local excitation approximations to time-dependent density functional theory for excitation energies in solution J Liu, JM Herbert Journal of Chemical Theory and Computation 12 (1), 157-166, 2016 | 23 | 2016 |
| Accuracy of finite‐difference harmonic frequencies in density functional theory KY Liu, J Liu, JM Herbert Journal of Computational Chemistry 38 (19), 1678-1684, 2017 | 20 | 2017 |
