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Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study Permalink
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.
Nonadiabatic molecular dynamics modeling of the intrachain charge transport in conjugated diketopyrrolo-pyrrole polymers Permalink
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.
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods Permalink
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.
Non-Hermitian surface hopping Permalink
Gao, Xing, and Walter Thiel. "Non-Hermitian surface hopping." Physical Review E 95, no. 1 (2017): 013308.
Near-Field Spectroscopy of Nanoscale Molecular Aggregates Permalink
Gao, Xing, and Alexander Eisfeld. "Near-Field Spectroscopy of Nanoscale Molecular Aggregates." The Journal of Physical Chemistry Letters 9, no. 20 (2018): 6003-6010.
Charge and energy transfer in large molecular assemblies: Quantum state diffusion with an adaptive basis Permalink
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).
Benchmarking quasiclassical mapping hamiltonian methods for simulating electronically nonadiabatic molecular dynamics Permalink
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.
Simulating absorption spectra of multiexcitonic systems via quasiclassical mapping Hamiltonian methods Permalink
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.
A nonperturbative methodology for simulating multidimensional spectra of multiexcitonic molecular systems via quasiclassical mapping Hamiltonian methods Permalink
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.
Improving the Accuracy of Quasiclassical Mapping Hamiltonian Methods by Treating the Window Function Width as an Adjustable Parameter Permalink
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.
Non-Markovian stochastic Schrödinger equation: Matrix-product-state approach to the hierarchy of pure states Permalink
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.