| 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 | 77 | 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 | 74 | 2018 |
| 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 | 51 | 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), 174111, 2013 | 46 | 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 | 35 | 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 | 31 | 2021 |
| 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), 114115, 2010 | 25 | 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 | 22 | 2015 |
| 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 | 20 | 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), 044134, 2011 | 18 | 2011 |
| 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), 234106, 2010 | 17 | 2010 |
| 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), 134110, 2010 | 17 | 2010 |
| 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 | 12 | 2018 |
| 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), 094119, 2015 | 10 | 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), 194105, 2012 | 10 | 2012 |
| 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 | 8 | 2020 |
| 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 | 6 | 2020 |
| The coupled cluster approach with a hybrid treatment of connected triple excitations: Spectroscopic constants in open-shell diatomic molecules, and bond-breaking or twisting … Z Kou, J Shen, E Xu, S Li Chemical Physics 401, 113-118, 2012 | 5 | 2012 |
| The coupled cluster singles, doubles, and a hybrid treatment of connected triples based on the split virtual orbitals J Shen, Z Kou, E Xu, S Li The Journal of Chemical Physics 136 (4), 044101, 2012 | 5 | 2012 |
| A coupled cluster approach with excitations up to six orbital pairs: The formulation and test applications for bond breaking processes E Xu, Z Kou, S Li The Journal of chemical physics 134 (23), 234104, 2011 | 5 | 2011 |
