| The ground state electronic energy of benzene JJ Eriksen, TA Anderson, JE Deustua, K Ghanem, D Hait, MR Hoffmann, ... The journal of physical chemistry letters 11 (20), 8922-8929, 2020 | 153 | 2020 |
| Quantitative and mechanistic mechanochemistry in ferrocene dissociation Y Sha, Y Zhang, E Xu, Z Wang, T Zhu, SL Craig, C Tang ACS macro letters 7 (10), 1174-1179, 2018 | 119 | 2018 |
| Distal conformational locks on ferrocene mechanophores guide reaction pathways for increased mechanochemical reactivity Y Zhang, Z Wang, TB Kouznetsova, Y Sha, E Xu, L Shannahan, ... Nature Chemistry 13 (1), 56-62, 2021 | 93 | 2021 |
| Generalizing metallocene mechanochemistry to ruthenocene mechanophores Y Sha, Y Zhang, E Xu, CW McAlister, T Zhu, SL Craig, C Tang Chemical science 10 (19), 4959-4965, 2019 | 83 | 2019 |
| Block correlated second order perturbation theory with a generalized valence bond reference function E Xu, S Li The Journal of Chemical Physics 139 (17), 2013 | 56 | 2013 |
| Full coupled-cluster reduction for accurate description of strong electron correlation E Xu, M Uejima, SL Ten-No Physical Review Letters 121 (11), 113001, 2018 | 50 | 2018 |
| Automatic construction of the initial orbitals for efficient generalized valence bond calculations of large systems Q Wang, J Zou, E Xu, P Pulay, S Li Journal of chemical theory and computation 15 (1), 141-153, 2018 | 29 | 2018 |
| A coupled cluster approach with a hybrid treatment of connected triple excitations for bond-breaking potential energy surfaces J Shen, E Xu, Z Kou, S Li The Journal of chemical physics 132 (11), 2010 | 27 | 2010 |
| Multireference second order perturbation theory with a simplified treatment of dynamical correlation E Xu, D Zhao, S Li Journal of chemical theory and computation 11 (10), 4634-4643, 2015 | 25 | 2015 |
| The mechanochemistry of carboranes Y Sha, Z Zhou, M Zhu, Z Luo, E Xu, X Li, H Yan Angewandte Chemie International Edition 61 (25), e202203169, 2022 | 23 | 2022 |
| Describing strong correlation with block-correlated coupled cluster theory Q Wang, M Duan, E Xu, J Zou, S Li The Journal of Physical Chemistry Letters 11 (18), 7536-7543, 2020 | 19 | 2020 |
| New coupled cluster approaches based on the unrestricted Hartree–Fock reference for treating molecules with multireference character J Shen, E Xu, Z Kou, S Li Physical Chemistry Chemical Physics 13 (19), 8795-8804, 2011 | 19 | 2011 |
| The coupled cluster approach with a hybrid treatment of connected triple excitations based on the restricted Hartree–Fock reference J Shen, Z Kou, E Xu, S Li The Journal of Chemical Physics 134 (4), 2011 | 18 | 2011 |
| Towards near-exact solutions of molecular electronic structure: Full coupled-cluster reduction with a second-order perturbative correction E Xu, M Uejima, SL Ten-No The Journal of Physical Chemistry Letters 11 (22), 9775-9780, 2020 | 17 | 2020 |
| Coupled cluster with singles, doubles, and partial higher-order excitations based on the corresponding orbitals: The formulation and test applications for bond breaking processes E Xu, J Shen, Z Kou, S Li The Journal of chemical physics 132 (13), 2010 | 17 | 2010 |
| A coupled cluster approach with a hybrid treatment of connected triple excitations: Implementation and applications for open-shell systems J Shen, Z Kou, E Xu, S Li The Journal of chemical physics 133 (23), 2010 | 16 | 2010 |
| The externally corrected coupled cluster approach with four-and five-body clusters from the CASSCF wave function E Xu, S Li The Journal of chemical physics 142 (9), 2015 | 11 | 2015 |
| Hybrid coupled cluster methods: Combining active space coupled cluster methods with coupled cluster singles, doubles, and perturbative triples Z Kou, J Shen, E Xu, S Li The Journal of Chemical Physics 136 (19), 2012 | 9 | 2012 |
| Many-Body-Expansion Based on Variational Quantum Eigensolver and Deflation for Dynamical Correlation E Xu, Y Shimomoto, SL Ten-No, T Tsuchimochi The Journal of Physical Chemistry A 128 (12), 2507-2521, 2024 | 5 | 2024 |
| Closed-loop recycling of lignin-based sustainable polymers with an all-hydrocarbon backbone Y Hu, Q Ran, S Wei, C Wang, Z Wu, E Xu, Z Luo, P Jia, Y Sha Green Chemistry 25 (15), 5858-5864, 2023 | 5 | 2023 |