| 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 | 1416 | 2018 |
| Recent developments in the PySCF program package Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... The Journal of Chemical Physics 153 (2), 024109, 2020 | 690 | 2020 |
| Recovery of Au (III) by radiation synthesized aminomethyl pyridine functionalized adsorbents based on cellulose Z Dong, J Liu, W Yuan, Y Yi, L Zhao Chemical Engineering Journal 283, 504-513, 2016 | 154 | 2016 |
| 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 | 86 | 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 | 78 | 2019 |
| 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 | 60 | 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 | 48 | 2021 |
| 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), 074102, 2019 | 44 | 2019 |
| Unitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications J Liu, A Asthana, L Cheng, D Mukherjee The Journal of Chemical Physics 148 (24), 244110, 2018 | 37 | 2018 |
| Photoexcitation of Light-Harvesting C–P–C60 Triads: A FLMO-TD-DFT Study J Liu, Y Zhang, W Liu Journal of Chemical Theory and Computation 10 (6), 2436-2448, 2014 | 34 | 2014 |
| Towards understanding the color change of 1-butyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide during gamma irradiation: an experimental and theoretical study S Wang, J Liu, L Yuan, Z Cui, J Peng, J Li, M Zhai, W Liu Physical Chemistry Chemical Physics 16 (35), 18729-18735, 2014 | 26 | 2014 |
| Evaluating Electronic Couplings for Excited State Charge Transfer Based on Maximum Occupation Method ΔSCF Quasi-Adiabatic States J Liu, Y Zhang, P Bao, Y Yi Journal of Chemical Theory and Computation 13 (2), 843-851, 2017 | 20 | 2017 |
| Analytic evaluation of energy first derivatives for spin–orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an … J Liu, X Zheng, A Asthana, C Zhang, L Cheng The Journal of Chemical Physics 154 (6), 064110, 2021 | 19 | 2021 |
| Hetero-Site Double Core Ionization Energies with Sub-eV Accuracy from Delta-Coupled-Cluster Calculations X Zheng, J Liu, G Doumy, L Young, L Cheng The Journal of Physical Chemistry A 124 (22), 4413-4426, 2020 | 17 | 2020 |
| Aminomethylpyridine isomers functionalized cellulose microspheres for TcO4-/ReO4- uptake: Structure-properties relationship and their application in different aquatic systems Z Dong, J Liu, D Wen, M linZhai, L Zhao Journal of Hazardous Materials 433, 128728, 2022 | 15 | 2022 |
| Third-Order Unitary Coupled Cluster (UCC3) for Excited Electronic States: Efficient Implementation and Benchmarking M Hodecker, SM Thielen, J Liu, DR Rehn, A Dreuw Journal of Chemical Theory and Computation 16 (6), 3654–3663, 2020 | 14 | 2020 |
| GdF 3 as a promising phosphopeptide affinity probe and dephospho-labelling medium: experiments and theoretical explanation L Li, J Liu, L Xu, Z Li, Y Bai, Y Xiao, H Liu Chemical Communications 50 (78), 11572-11575, 2014 | 13 | 2014 |
| Unitary coupled-cluster based self-consistent polarization propagator theory: a quadratic unitary coupled-cluster singles and doubles scheme J Liu, L Cheng The Journal of Chemical Physics 155 (17), 174102, 2021 | 12 | 2021 |
| Quadratic Unitary Coupled-Cluster Singles and Doubles Scheme: Efficient Implementation, Benchmark Study, and Formulation of an Extended Version J Liu, DA Matthews, L Cheng Journal of Chemical Theory and Computation 18 (4), 2281–2291, 2022 | 10 | 2022 |
| Geometry optimizations with spinor-based relativistic coupled-cluster theory X Zheng, C Zhang, J Liu, L Cheng The Journal of Chemical Physics 156 (15), 151101, 2022 | 9 | 2022 |
