2025

1

2

T.-C. Li, C.-H. Huang, S.-M. Bai, and Q. Shi

Theoretical Methods Based on Linear Response Theory to Simulate Dynamics and Absorption Spectra of Molecular Polaritons

J. Chem. Phys. 162.9, 094105 (2025)

3

C.-H. Huang, S.-M. Bai, and Q. Shi

A Theoretical Model for Linear and Nonlinear Spectroscopy of Plexcitons

J. Chem. Theory Comput. 21.7, 3612-3524 (2025)

4

R.-H. Zheng, and W.-M. Wei

Theoretical Investigation of Vibrational Energy Transfer of Water at the Gas/Liquid Interface around 3400 cm⁻¹

J. Chem. Phys. 162, 184101 (2025)

5

R.-H. Zheng, and W.-M. Wei

Sum-Frequency Vibrational Spectroscopy of the Bending Mode of Water at Interfaces

J. Chem. Phys. 162, 244119 (2025)

2024

1

S.-C. Zhang, Y. Chen and Q. Shi

Simulating the operation of a quantum computer in a dissipative environment.

J. Chem. Phys. 160, 054101 (2024)

2

R.-H. Zheng, W.-M. Wei and S.-C. Zhang

Response to "Comment on 'Sum-frequency vibrational spectroscopy of centrosymmetric molecule at interfaces'"

J. Chem. Phys. 160, 107102 (2024)

3

T.-C. Li, Y.-M. Yan and Q. Shi

Is there a finite mobility for the one vibrational mode Holstein model? Implications from real time simulations

J. Chem. Phys. 160, 111102 (2024)

4

W.-Z. Guan, P. Bao, J.-W. Peng, Z.-G. Lan, and Q. Shi

mpsqd: A matrix product state based Python package to simulate closed and open system quantum dynamics

J. Chem. Phys. 161, 122501 (2024)

5

R.-H. Zheng, W.-Z. Guan, S.-C. Zhang, and W.-M. Wei

Water at Interfaces Investigated by Neural Network-Based Molecular Dynamics Simulation

J. Phys. Chem. C. 128, 42, 18082–18092 (2024)

6

X.-Y. Liu, X.-H. Dan, and Q. Shi

Theoretical study of proton-coupled electron transfer reaction in metal-hydride complexes

Chin. J. Chem. Phys. 37.2, 199 (2024).

7

C.-H. Huang, S.-M. Bai, and Q. Shi

Simulation of the Pump–Probe Spectra and Excitation Energy Relaxation of the B850 Band of the LH2 Complex in Purple Bacteria

J. Phys. Chem. B, 128.31, 7467-7475 (2024)

8

S.-M. Bai, S.-C. Zhang, C.-H. Huang, and Q. Shi

Hierarchical Equations of Motion for Quantum Chemical Dynamics: Recent Methodology Developments and Applications

Acc. Chem. Res. 57, 21, 3151–3160 (2024)

2023

1

R.-H. Zheng, W.-M. Wei and S.-C. Zhang

Sum-frequency vibrational spectroscopy of centrosymmetric molecule at interfaces.

J. Chem. Phys. 158, 074701 (2023)

2

X.-H. Dan, M. Xu, J. T. Stockburger, J. Ankerhold and Q. Shi

Efficient low-temperature simulations for fermionic reservoirs with the hierarchical equations of motion method: Application to the Anderson impurity model

Phys. Rev. B, 107,195429 (2023)

3

X.-H. Dan and Q. Shi

Theoretical study of nonadiabatic hydrogen atom scattering dynamics on metal surfaces using the hierarchical equations of motion method

J. Chem. Phys. 159, 044101 (2023)

2022

1

T.-C. Li, Y.-M. Yan and Q. Shi

A low-temperature quantum Fokker-Planck equation that improves the numerical stability of the hierarchical equations of motion for the Brownian oscillator spectral density

J. Chem. Phys. 156, 064107 (2022)

2

X.-H. Dan, M. Xu, Y.-M. Yan and Q. Shi

Generalized master equation for charge transport in a molecular junction: Exact memory kernels and their high order expansion

J. Chem. Phys. 156, 134114 (2022)

3

R.-H. Zheng, F.-Q. Dong, W.-M. Wei and W.-Z. Guan

Doubly Resonant Sum-Frequency Vibrational Spectroscopy of 1,1′-Bi-2-naphthol Chiral Solutions Due to the Nonadiabatic Effect

J. Phys. Chem. B 126, 7, 1558–1565 (2022)

4

T. Xing, T.-C. Li, Y.-M. Yan and Q. Shi

Mixed quantum classical reaction rates based on the phase space formulation of the hierarchical equations of motion

Chin. J. Chem. Phys. 35.5, 727 (2022)

5

T. Xing, T.-C. Li, Y.-M. Yan, S.-M. Bai and Q. Shi

Application of the imaginary time hierarchical equations of motion method to calculate real time correlation functions

J. Chem. Phys. 156, 244102 (2022)

6

M. Xu, Y.-M. Yan, Q. Shi, J. Ankerhold and J. T. Stockburger

Taming Quantum Noise for Efficient Low Temperature Simulations of Open Quantum Systems

Phys. Rev. Lett. 129, 230601 (2022)

7

R.-H. Zheng and W.-M. Wei

Sum-Frequency vibrationalspectroscopy of methanol at interfaces due to Fermi resonance

Phys. Chem. Chem. Phys. 24, 27204-27211 (2022)

2021

1

Y.-M. Yan, M. Xu, T.-C. Li and Q. Shi

Efficient propagation of the hierarchical equations of motion using the Tucker and hierarchical Tucker tensors

J. Chem. Phys. 154(19): 194104 (2021)

2

Y.-Y. Liu, Y.-M. Yan, T. Xing and Q. Shi

Understanding the Large Kinetic Isotope Effect of Hydrogen Tunneling in Condensed Phases by Using Double-Well Model Systems

J. Phys. Chem. B, 125.22, 5959–5970 (2021)

3

P. Bao, Christian P. Hettich, Q. Shi and J.-L. Gao

Block-Localized Excitation for Excimer Complex and Diabatic Coupling

J. Chem. Theory Comput. 17, 1, 240–254 (2021)

2020

1

Y.-M. Yan, T. Xing and Q. Shi

A new method to improve the numerical stability of the hierarchical equations of motion for discrete harmonic oscillator modes

J. Chem. Phys. 153(20), 204109 (2020)

2

Y.-M. Yan, Y.-Y. Liu, T. Xing and Q. Shi

Theoretical study of excitation energy transfer and nonlinear spectroscopy of photosynthetic light‐harvesting complexes using the nonperturbative reduced dynamics method

WIREs Comput Mol Sci e1498 (2020)

3

R.-H. Zheng , W.-M. Wei and Y.-Y. Liu

Theoretical study on spectral differences of polypeptides constituted by l- and d-amino acids

Mol. Phys. e1812747 (2020)

4

R.-H. Zheng, W.-M. Wei and T. Xing

The herzberg-teller effect predominates in sum-frequency vibrational spectroscopy of limonene chiral liquids

J. Phys. Chem. B, 124(30), 6642-6650 (2020)

2019

1

Y.-M. Yan, M. Xu, Y.-Y. Liu and Q. Shi

Theoretical study of charge carrier transport in organic molecular crystals using the Nakajima-Zwanzig-Mori generalized master equation

J. Chem. Phys. 150(23), 234101 (2019)

2

Y. Xu, P. Bao, K. Song and Q. Shi

Theoretical study of proton coupled electron transfer reaction in the light state of the AppA BLUF photoreceptor

J Comput Chem 40(9), 1005-1014 (2019)

3

M. Xu, Y.-Y. Liu, K. Song and Q. Shi

A non-perturbative approach to simulate heterogeneous electron transfer dynamics: Effective mode treatment of the continuum electronic states

J. Chem. Phys. 150(4), 044109 (2019)

2018

1

Y.-Y. Liu, Y.-M. Yan, M. Xu, K. Song and Q. Shi

Exact generator and its high order expansions in time-convolutionless generalized master equation: Applications to spin-boson model and excitation energy transfer

Chin. J. Chem. Phys. 31(4), 575 (2018)

2

Q. Shi, Y. Xu, Y.-Y. Yan and M. Xu

Efficient propagation of the hierarchical equations of motion using the matrix product state method

J. Chem. Phys. 148(17), 174102 (2018)

3

M. Xu, Y.-M. Yan, Y.-Y. Liu and Q. Shi

Convergence of high order memory kernels in the Nakajima-Zwanzig generalized master equation and rate constants: Case study of the spin-boson model

J. Chem. Phys. 148(16), 164101 (2018)

4

X. Leng, Y.-M. Yan, R.-D. Zhu, K. Song, Y.-X. Weng and Q. Shi

Simulation of the two-dimensional electronic spectroscopy and energy transfer dynamics of light-harvesting complex ii at ambient temperature

J. Phys. Chem. B 122(17), 4642-4652 (2018)

5

Y. Xu, K. Song and Q. Shi

Mixed quantum-classical simulation of the hydride transfer reaction catalyzed by dihydrofolate reductase based on a mapped system-harmonic bath model

J. Chem. Phys. 148(10), 102322 (2018)

6

Y.-M. Yan, L.-Z. Song and Q. Shi

Understanding the free energy barrier and multiple timescale dynamics of charge separation in organic photovoltaic cells

J. Chem. Phys. 148(8), 084109 (2018)

7

R.-H. Zheng, W.-M. Wei, M. Xu and Q. Shi

Sum-frequency vibrational spectroscopy of limonene chiral liquids due to the nonadiabatic effect

Phys. Chem. Chem. Phys. 20(10), 7053-7058 (2018)

2017

1

W.-W. Zhao, K. Song, Y. Chen, H. Wang, Z. Liu, Q. Shi, J.-B. Huang and Y. Wang

Aggregation of a cationic gemini surfactant with a chelating molecule and effects from calcium ions

Langmuir, 33(44), 12719-12728 (2017)

2

W.-Q. Li, L.-L. Zhu, Q. Shi, J.-J. Ren, Q. Peng and Z.-G. Shuai

Excitonic coupling effect on the nonradiative decay rate in molecular aggregates: Formalism and application

Chem. Phys. Lett. 683, 507-514 (2017)

3

K. Song and Q. Shi

Theoretical study of photoinduced proton coupled electron transfer reaction using the non-perturbative hierarchical equations of motion method

J. Chem. Phys. 146(18), 184108 (2017)

4

L.-Z. Song and Q. Shi

Hierarchical equations of motion method applied to nonequilibrium heat transport in model molecular junctions: Transient heat current and high-order moments of the current operator

Phys. Rev. B 95(6), 064308 (2017)

5

M. Xu, L.-Z. Song, K. Song and Q. Shi

Convergence of high order perturbative expansions in open system quantum dynamics

J. Chem. Phys. 146(6), 064102 (2017)

6

X. Leng, S. Yue, Y.-X. Weng, K. Song and Q. Shi

Effects of finite laser pulse width on two-dimensional electronic spectroscopy

Chem. Phys. Lett. 667, 79-86 (2017)

2016

1

R. Welsch, K. Song, Q. Shi, S. C. Althorpe and T. F. Miller III

Non-equilibrium dynamics from RPMD and CMD

J. Chem. Phys. 145(20), 204118 (2016)

2

K. Song, S.-M Bai and Q. Shi

Effect of Pulse Shaping on Observing Coherent Energy Transfer in Single Light-Harvesting Complexes

J. Phys. Chem. B 120(45), 11637-11643 (2016)

3

K. Song, Y. Xu, L.-Z. Song and Q. Shi

Quantum dynamical theories for proton transfer reactions in condensed phase

Sci. China-Chem. 46(10), 1039-1049 (2016)

4

K. Song, L.-Z Song and Q. Shi

An alternative realization of the exact non-Markovian stochastic Schrödinger equation

J. Chem. Phys. 144(22), 224105 (2016)

5

W.-W. Xie, M. Xu, S.-M. Bai and Q. Shi

Mixed Quantum-Classical Study of Nonadiabatic Curve Crossing in Condensed Phases

J. Phys. Chem. A 120(19), 3225-3232 (2016)

6

R.-H. Zheng, W.-M. Wei, Y.-Y. Sun, K. Song and Q. Shi

Theoretical study of vibrational energy transfer of free OH groups at the water-air interface

J. Chem. Phys. 144(14), 144701 (2016)