| Identification of the electronic and structural dynamics of catalytic centers in single-Fe-atom material X Li, CS Cao, SF Hung, YR Lu, W Cai, AI Rykov, S Miao, S Xi, H Yang, ... Chem 6 (12), 3440-3454, 2020 | 295 | 2020 |
| Toward an inexpensive aqueous polysulfide–polyiodide redox flow battery L Su, AF Badel, C Cao, JJ Hinricher, FR Brushett Industrial & Engineering Chemistry Research 56 (35), 9783-9792, 2017 | 76 | 2017 |
| Progress toward larger molecular simulation on a quantum computer: Simulating a system with up to 28 qubits accelerated by point-group symmetry C Cao, J Hu, W Zhang, X Xu, D Chen, F Yu, J Li, HS Hu, D Lv, MH Yung Physical Review A 105 (6), 062452, 2022 | 69* | 2022 |
| Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers W Li, Z Huang, C Cao, Y Huang, Z Shuai, X Sun, J Sun, X Yuan, D Lv Chemical science 13 (31), 8953-8962, 2022 | 56 | 2022 |
| Understanding periodic and non-periodic chemistry in periodic tables C Cao, RE Vernon, WHE Schwarz, J Li Frontiers in Chemistry 8, 813, 2021 | 40 | 2021 |
| 2-Butene tetraanion bridged dinuclear samarium (III) complexes via Sm (II)-mediated reduction of electron-rich olefins Y Zheng, CS Cao, W Ma, T Chen, B Wu, C Yu, Z Huang, J Yin, HS Hu, J Li, ... Journal of the American Chemical Society 142 (24), 10705-10714, 2020 | 32 | 2020 |
| Physical origin of chemical periodicities in the system of elements CS Cao, HS Hu, J Li, WHE Schwarz Pure and Applied Chemistry 91 (12), 1969-1999, 2019 | 27 | 2019 |
| Ab initio quantum simulation of strongly correlated materials with quantum embedding C Cao, J Sun, X Yuan, HS Hu, HQ Pham, D Lv npj Computational Materials 9 (1), 78, 2023 | 23 | 2023 |
| Circuit-depth reduction of unitary-coupled-cluster ansatz by energy sorting Y Fan, C Cao, X Xu, Z Li, D Lv, MH Yung The Journal of Physical Chemistry Letters 14 (43), 9596-9603, 2023 | 21 | 2023 |
| Tuning radical interactions in trisradical tricationic complexes by varying host-cavity sizes K Cai, Y Shi, C Cao, S Vemuri, B Cui, D Shen, H Wu, L Zhang, Y Qiu, ... Chemical Science 11 (1), 107-112, 2020 | 19 | 2020 |
| Theoretical prediction of a graphene-like 2D uranyl material with p-orbital antiferromagnetism XK Zhao, CS Cao, JC Liu, JB Lu, J Li, HS Hu Chemical Science 13 (29), 8518-8525, 2022 | 7 | 2022 |
| A Nonstochastic Optimization Algorithm for Neural-Network Quantum States X Li, JC Huang, GZ Zhang, HE Li, CS Cao, D Lv, HS Hu Journal of Chemical Theory and Computation 19 (22), 8156-8165, 2023 | 6 | 2023 |
| Impeded degradation of perovskite solar cells via the dual interfacial modification of siloxane X Zhang, C Cao, Y Bai, C Zhu, H Zai, S Ma, Y Chen, Z Cui, C Shi, C Wang, ... Science China Chemistry 65 (11), 2299-2306, 2022 | 2 | 2022 |
| Electronic Structure and Spectroscopic Properties of Group-7 Tri-Oxo-Halides MO3X (M = Mn–Bh, X = F–Ts) XL Jiang, CQ Xu, JB Lu, CS Cao, H Schmidbaur, WHE Schwarz, J Li Inorganic Chemistry 60 (13), 9504-9515, 2021 | 2 | 2021 |
| Advancing Surface Chemistry with Large-Scale Ab-Initio Quantum Many-Body Simulations Z Huang, Z Guo, C Cao, HQ Pham, X Wen, GH Booth, J Chen, D Lv arXiv preprint arXiv:2412.18553, 2024 | | 2024 |
| Polyvalent s-block elements: A missing link challenges the periodic law of chemistry for the heavy elements CS Cao, J Zhao, HS Hu, WHE Schwarz, J Li Proceedings of the National Academy of Sciences 120 (43), e2303989120, 2023 | | 2023 |