Gao, Xing, Qian Peng, Yingli Niu, Dong Wang, and Zhigang Shuai. "Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study." Physical Chemistry Chemical Physics 14, no. 41 (2012): 14207-14216.
Gao, Xing, Hua Geng, Qian Peng, Jiajun Ren, Yuanping Yi, Dong Wang, and Zhigang Shuai. "Nonadiabatic molecular dynamics modeling of the intrachain charge transport in conjugated diketopyrrolo-pyrrole polymers." The Journal of Physical Chemistry C 118, no. 13 (2014): 6631-6640.
Gao, Xing, Shuming Bai, Daniele Fazzi, Thomas Niehaus, Mario Barbatti, and Walter Thiel. "Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods." Journal of Chemical Theory and Computation 13, no. 2 (2017): 515-524.
Gao, Xing, and Walter Thiel. "Non-Hermitian surface hopping." Physical Review E 95, no. 1 (2017): 013308.
Gao, Xing, and Alexander Eisfeld. "Near-Field Spectroscopy of Nanoscale Molecular Aggregates." The Journal of Physical Chemistry Letters 9, no. 20 (2018): 6003-6010.
Gao, Xing, and Alexander Eisfeld. "Charge and energy transfer in large molecular assemblies: Quantum state diffusion with an adaptive basis." The Journal of Chemical Physics 150, no. 23 (2019).
Gao, Xing, Maximilian AC Saller, Yudan Liu, Aaron Kelly, Jeremy O. Richardson, and Eitan Geva. "Benchmarking quasiclassical mapping hamiltonian methods for simulating electronically nonadiabatic molecular dynamics." Journal of Chemical Theory and Computation 16, no. 5 (2020): 2883-2895.
Gao, Xing, Yifan Lai, and Eitan Geva. "Simulating absorption spectra of multiexcitonic systems via quasiclassical mapping Hamiltonian methods." Journal of Chemical Theory and Computation 16, no. 10 (2020): 6465-6480.
Gao, Xing, and Eitan Geva. "A nonperturbative methodology for simulating multidimensional spectra of multiexcitonic molecular systems via quasiclassical mapping Hamiltonian methods." Journal of Chemical Theory and Computation 16, no. 10 (2020): 6491-6502.
Gao, Xing, and Eitan Geva. "Improving the Accuracy of Quasiclassical Mapping Hamiltonian Methods by Treating the Window Function Width as an Adjustable Parameter." The Journal of Physical Chemistry A 124, no. 52 (2020): 11006-11016.
Xing Gao, Jiajun Ren, Alexander Eisfeld, and Zhigang Shuai. "Non-Markovian stochastic Schrödinger equation: Matrix-product-state approach to the hierarchy of pure states." Phys. Rev. A 105 (2022): L030202.