Charge and energy transfer in condensed phase
Charge transport in organic molecular crystals
Adiabatic chemical reaction rate theory
Reduced quantum dynamics method
Path integral Monte Carlo
Non-linear optical spectroscopy
Phd, Institute of Chemistry, Chinese Academy of Sciences,
BA, Chemistry, Soochow University, 2015
10. Liu Y, Yan Y, Xing T, Shi Q. Understanding the Large Kinetic Isotope Effect of Hydrogen Tunneling in Condensed Phases by Using Double-Well Model Systems[J]. The Journal of Physical Chemistry B, 2021.
9. Yan Y, Xu M, Li T, Shi Q. Efficient propagation of the hierarchical equations of motion using the Tucker and hierarchical Tucker tensors [J]. The Journal of Chemical Physics, 2021, 154(19): 194104.
8.Yan Y, Liu Y, Xing T, Shi Q. Theoretical study of excitation energy transfer and non-linear spectroscopy of photosynthetic light harvesting complexes using the non-perturbative reduced dynamics method[J]. Wiley Interdisciplinary Reviews: Computational Molecular Science, e1498.
7. Yan Y, Xing T, Shi Q. A new method to improve the numerical stability of the hierarchical equations of motion for discrete harmonic oscillator modes[J]. The Journal of Chemical Physics, 2020, 153(20): 204109.
6. Yan Y, Xu M, Liu Y, Shi Q. Theoretical study of charge carrier transport in organic molecular crystals using the Nakajima-Zwanzig-Mori generalized master equation[J]. The Journal of chemical physics, 2019, 150(23): 234101.
5.Liu Y, Yan Y, Xu M, Shi Q. Exact generator and its high order expansions in time-convolutionless generalized master equation: Applications to spin-boson model and excitation energy transfer[J]. Chinese Journal of Chemical Physics, 2018, 31(4): 575.
4.Xu M, Yan Y, Liu Y, Shi Q. Convergence of high order memory kernels in the Nakajima-Zwanzig generalized master equation and rate constants: Case study of the spin-boson model[J]. The Journal of chemical physics, 2018, 148(16): 164101.
3.Leng X, Yan Y, Zhu R, Song K, Wen X, Shi Q. Simulation of the Two-Dimensional Electronic Spectroscopy and Energy Transfer Dynamics of Light-Harvesting Complex II at Ambient Temperature[J]. The Journal of physical chemistry B, 2018, 122(17): 4642-4652.
2.Shi Q, Xu Y, Yan Y, Xu M. Efficient propagation of the hierarchical equations of motion using the matrix product state method[J]. The Journal of chemical physics, 2018, 148(17): 174102.
1. Yan Y, Song L, and Shi Q. Understanding the free energy barrier and multiple timescale dynamics of charge separation in organic photovoltaic cells[J]. The Journal of chemical physics, 2018, 148(8): 084109.