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The Journal of Chemical Physics|October 8, 2025
A theoretical study on properties of heavy and superheavy noble gas fluorides (XF2 and XF4, X = Xe, Rn, Og)Zhihua Luo, Zhifan Wang, Fan Wang
The Journal of Chemical Physics|October 3, 2025
Noniterative triple excitations contributions in equation-of-motion coupled-cluster theory for singlet and triplet excitation energies of closed-shell systemsMinggang Guo, Fan Wang, Zhifan Wang
The Journal of Chemical Physics|April 15, 2026
Theoretical study on structures, stability, and bonding of Ng-inserted nitrogen-group fluorides FNgMFn (Ng = Kr, Xe; M = P, As, Sb; n = 2, 4)Zhihua Luo, Zhifan Wang, Fan Wang
Physical Chemistry Chemical Physics : PCCP|November 16, 2020
Low-lying states of MX2 (M = Ag, Au; X = Cl, Br and I) with coupled-cluster approaches: effect of the basis set, high level correlation and spin-orbit couplingXingxing Pang, Minggang Guo, Zhifan Wang, et al.
The Journal of Chemical Physics|February 3, 2018
Properties of closed-shell superheavy element hydrides and halides using coupled-cluster method and density functional theory with spin-orbit couplingMinggang Guo, Zhanli Cao, Zhifan Wang, et al.
The Journal of Chemical Physics|April 4, 2020
Approximate equation-of-motion coupled-cluster methods for electron affinities of closed-shell moleculesFengjiao Ma, Zhifan Wang, Minggang Guo, et al.
The Journal of Chemical Physics|April 17, 2015
Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit couplingZhifan Wang, Shu Hu, Fan Wang, et al.
Journal of Chemical Theory and Computation|March 17, 2026
Single-Reference Methods Based on Complex Orbital in Electronic Structure Calculations for High-Symmetry SystemsShun Li, Zhifan Wang, Zhihua Luo, et al.
The Journal of Physical Chemistry. A|September 13, 2024
Triple Electron Attachments with a New Intermediate-Hamiltonian Fock-Space Coupled-Cluster MethodYanmei Hu, Zhifan Wang, Fan Wang, et al.
Physical Chemistry Chemical Physics : PCCP|December 8, 2022
Barrier heights, reaction energies and bond dissociation energies for RH + HO2 reactions with coupled-cluster theory, density functional theory and diffusion quantum Monte Carlo methodsXiaojun Zhou, Zhanli Cao, Fan Wang, et al.
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