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Enhua Xu
Enhua Xu
Verified email at person.kobe-u.ac.jp
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Cited by
Year
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
772020
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
742018
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
512019
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
462013
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
352018
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
312021
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
252010
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
222015
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
202011
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
182011
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
172010
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
172010
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
122018
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
102015
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
102012
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
82020
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
62020
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
52012
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
52012
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
52011
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Articles 1–20