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)

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)

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)

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)

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)

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)

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)

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)

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)

1

L.-Z. Song and Q. Shi

Calculation of correlated initial state in the hierarchical equations of motion method using an imaginary time path integral approach

J. Chem. Phys. 143(19), 194106 (2015)

2

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

Linear and nonlinear spectra in photosynthetic light harvesting complexes: Benchmark tests of modified Redfield method

Chin. J. Chem. Phys. 28(4), 431 (2015)

3

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

A time domain two-particle approximation to calculate the absorption and circular dichroism line shapes of molecular aggregates

J. Chem. Phys. 143, 064109 (2015)

4

Y. Liu, H. Liu, K. Song, Y. Xu, and Q. Shi*

Theoretical Study of Proton Coupled Electron Transfer Reactions: The Effect of Hydrogen Bond Bending Motion

J. Phys. Chem. B 119,  8104-8114 (2015)

5

L.-Z. Song and Q. Shi*

A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations

J. Chem. Phys. 142,  174103 (2015)

6

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

Effects of Different Quantum Coherence on the Pump-Probe Polarization Anisotropy of Photosynthetic Light-Harvesting Complexes: A Computational Study

J. Phys. Chem. Lett. 6, 1954-1960 (2015)

7

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

A theoretical study of sum-frequency generation for chiral solutions near electronic resonance

Phys. Chem. Chem. Phys. 17, 20296-20300 (2015)

8

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

Theoretical investigation of quadrupole contributions to surface sum-frequency vibrational spectroscopy

Phys. Chem. Chem. Phys. 17, 9068-9073 (2015)

1

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

A New Trajectory Branching Approximation To Propagate the Mixed Quantum-Classical Liouville Equation

J. Phys. Chem. A 118, 9262-9271 (2014)

2

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

Theoretical study of the resonance Raman spectra for meso-tetrakis(3,5-di-tertiarybutylphenyl)-porphyrin

Spectrochimica acta. A 133, 707-13 (2014)

3

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

Theoretical study of sum-frequency vibrational spectroscopy on limonene surface

J. Chem. Phys. 140, 104702 (2014)

4

W.-W. Xie, Y. Xu, L.-L. Zhu, and Q. Shi*

Mixed quantum classical calculation of proton transfer reaction rates: From deep tunneling to over the barrier regimes

J. Chem. Phys. 140, 174105 (2014)

5

H. Liu, L. –L. Zhu, S.-M. Bai, and Q. Shi*

Reduced quantum dynamics with arbitrary bath spectral densities: Hierarchical equations of motion based on several different bath decomposition schemes

J. Chem. Phys. 140, 134106 (2014)

6

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

Calculation of absorption spectra involving multiple excited states: Approximate methods based on the mixed quantum classical Liouville equation

J. Chem. Phys. 140, 084105 (2014)

1

L.-L. Zhu, H. Liu, and Q. Shi*

A new method to account for the difference between classical and quantum baths in quantum dissipative dynamics

New. J. Phys. 15(9), 095020 (2013)

2

W.-W. Xie, S.-M. Bai, L.-L. Zhu, and Q. Shi*

Calculation of Electron Transfer Rates Using Mixed Quantum Classical Approaches: Nonadiabatic Limit and Beyond

J. Phys. Chem. A 117, 6196–6204 (2013)

3

Y.-Y. Jing, L.-P. Chen, S.-M. Bai, and Q. Shi*

Equilibrium excited state and emission spectra of molecular aggregates from the hierarchical equations of motion approach

J. Chem. Phys. 138, 045101 (2013)

1

L.-L. Zhu, H. Liu, W.-W. Xie, and Q. Shi*

Explicit system-bath correlation calculated using the hierarchical equations of motion method

J. Chem. Phys. 137, 194106 (2012)

2

Z.-Z. Xu, Q. Liao, Q. Shi, H.-L. Zhang, J.-N. Yao, and H.-B. Fu*

Low-Threshold Nanolasers Based on Slab-Nanocrystals of H-Aggregated Organic Semiconductors

Adv. Mater. 24, OP216-OP220 (2012)

3

H.-X Li,* R.-H. Zheng, and Q. Shi*

Theoretical Study of Charge Carrier Transport in Organic Semiconductors of Tetrathiafulvalene Derivatives

J. Phys. Chem. C 116, 11886–11894 (2012)

4

C.-J. Yao, R.-H. Zheng, Q. Shi, Y.-W. Zhong*, and J.-N. Yao

1,4-Benzene-bridged covalent hybrid of triarylamine and cyclometalated ruthenium: a new type of organic–inorganic mixed-valent system

Chem. Comm. 48, 5680-5682 (2012)

5

Y.-Y Sun, R.-H. Zheng, and Q. Shi*

Theoretical Study of Raman Spectra of Methanol in Aqueous Solutions: Non-Coincident Effect of the CO Stretch

J. Phys. Chem. B 116, 4543–4551 (2012)

6

C. Zhang, Y.-L Yan, Y.-Y. Jing, Q. Shi, Y.-S. Zhao*, and J.-N. Yao*

One-Dimensional Organic Photonic Heterostructures: Rational Construction and Spatial Engineering of Excitonic Emission

Adv. Mater.24, 1703–1708 (2012)

7

X.-Q. Cao, S.-M. Bai, Y.-S. Wu, Q. Liao, Q. Shi, H.-B. Fu*, J.-N. Yao*

Self-assembly of twisted tetrachloroperylenediimide chromophores into two dimensional brick-stone aggregates: exciton dynamics and photoconductivity

Chem. Comm. 48, 6402-6404 (2012)

8

R.-H Zheng, W.-M Wei*, Y.-Y. Sun, Qiang Shi*

Theoretical study on resonance Raman scattering for C60 molecules in benzene solutions

Vib. Spectrosc. 58, 133-138 (2012)

9

Y. -Y Jing, R. –H. Zheng, H. –X. Li, and Q. Shi*

Theoretical Study of the Electronic–Vibrational Coupling in the Qy States of the Photosynthetic Reaction Center in Purple Bacteria

J. Phys. Chem. B116, 1164–1171 (2012)

1

R.-H. Zheng, W. -M. Wei,* H.-X. Li, and Q. Shi*

Theoretical investigation on sum-frequency vibrational spectroscopy off electronic resonance for limonene chiral liquids: The second-order Herzberg–Teller effect

Chem. Phys. Lett. 512, 269-272 (2011)

2

W.-M. Wei, R.-H. Zheng,* Y.-Y. Jing, Y.-T. Liu, J.-C. Hu, Y. Ye, and Q. Shi*

Theoretical Study on Raman Spectra of Aqueous Peroxynitric Acid

Chin. J. Chem. Phys. 24, 625-630 (2011)

3

L. Wang, W.-W. Yang, R.-H. Zheng, Q. Shi, Y.-W. Zhong,* and J.-N. Yao*

Electronic Coupling between Two Cyclometalated Ruthenium Centers Bridged by 1,3,6,8-Tetrakis(1-butyl-1H-1,2,3-triazol-4-yl)pyrene

Inorg. Chem. 50(15), 7074–7079 (2011)

4

L.-L. Zhu, G. -J. Nan, and Q. Shi*

Theoretical study of electron transfer rates in the inverted region

Sci. Chin. B. 41(8), 1421-1428 (2011)

5

X.-N. Wu, X.-L. Ding, S.-M. Bai, B. Xu, S.-G. He*, and Q. Shi*

Experimental and Theoretical Study of the Reactions between Cerium Oxide Cluster Anions and Carbon Monoxide: Size-Dependent Reactivity of Ce(n)O(2n+1)(-) (n=1-21)

J. Phys. Chem. C 115(27), 13329-13337 (2011)

6

Q. Shi*, L.-L. Zhu, and L.-P. Chen

Quantum rate dynamics for proton transfer reaction in a model system: Effect of the rate promoting vibrational mode

J. Chem. Phys. 135, 044505 (2011)

7

L.-J. Wang, D. Beljonne*, L.-P. Chen, and Q. Shi*

Mixed quantum-classical simulations of charge transport in organic materials: Numerical benchmark of the Su-Schrieffer-Heeger model

J. Chem. Phys. 134, 244116 (2011)

8

L.-P. Chen, R.-H. Zheng, Y. -Y. Jing, and Q. Shi*

Simulation of the two-dimensional electronic spectra of the Fenna-Matthews-Olson complex using the hierarchical equations of motion method

J. Chem. Phys. 134, 194508 (2011)

9

G.-J. Nan*, Q. Shi*, Z.-G. Shuai, and Z.-S. Li*

Influences of molecular packing on the charge mobility of organic semiconductors: from quantum charge transfer rate theory beyond the first-order perturbation

Phys. Chem. Chem. Phys. 13, 9736-9746 (2011)

10

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

Theoretical Study of Doubly Resonant IR-UV Hyper-Raman Scattering

J. Phys. Chem. A 115, 2231-2237 (2011)

11

H.-X Li*, R.-H Zheng and Q. Shi

Theoretical study on charge carrier mobilities of tetrathiafulvalene derivatives

Phys. Chem. Chem. Phys. 13, 5642-5650 (2011)

12

L.-T. Kang, H.-B Fu*, X.-Q Cao, Q. Shi, and J.-N. Yao*

Controlled Morphogenesis of Organic Polyhedral Nanocrystals from Cubes, Cubooctahedrons, to Octahedrons by Manipulating the Growth Kinetics

J. Am. Chem. Soc. 133 (6), 1895–1901 (2011)

13

R.-H. Zheng, Y.-Y. Jing, L.-P. Chen, and Q. Shi*

Theory of proton coupled electron transfer reactions: Assessing the Born–Oppenheimer approximation for the proton motion using an analytically solvable model

Chem. Phys. 379 (1-3), 39-45 (2011)

14

R. -H. Zheng, Y.-Y. Sun, and Q. Shi*

Theoretical study of the Infrared and Raman line shapes of liquid methanol

Phys. Chem. Chem. Phys. 13 (6), 2027-2035 (2011)

1

J. Li, G.-X. Zhang*, D.-Q. Zhang*, R.-H. Zheng, Q. Shi, and D.-B. Zhu

Boron-containing monopyrrolo-annelated tetrathiafulvalene compounds: Synthesis and absorption spectral/electrochemical responsiveness toward fluoride ion

J. Org. Chem. 75, 5330 (2010)

2

G.-J. Nan, R. -H. Zheng, Q. Shi*, and Z.-G.Shuai*

Mixed quantum-classical approaches to calculating charge transfer rate constants: Applications to realistic systems

Acta Phys. Chim. Sinica 26, 1755 (2010)

3

L.-J. Wang, Q.-K. Li, Z.-G. Shuai*, L.-P. Chen, and Q. Shi

Multiscale study of charge mobility of organic semiconductor with dynamic disorders

Phys. Chem. Chem. Phys. 12, 3309 (2010)

4

D. Wang, L.-P. Chen, R.-H. Zheng, L.-J. Wang, and Q. Shi*

A nonperturbative quantum master equation approach to charge carrier transport in organic molecular crystals

J. Chem. Phys. 132, 081101 (2010)

5

L.-P. Chen, R.-H. Zheng, Q. Shi*, and Y. J. Yan

Two-dimensional electronic spectra from the hierarchical equations of motion method: Application to model dimers

J. Chem. Phys. 132, 024502 (2010)

6

L.-W. Huang, Q. Liao, Q. Shi, H.-B. Fu*, J.-S. Ma, and J.-N. Yao*

Rubrene micro-crystals from solution routes: their crystallography, morphology and optical properties

J. Mater. Chem. 20, 159 (2010)

1

R.-X. Xu*, B.-L. Tian, J. Xu, Q. Shi*, and Y. J. Yan*

Hierarchical quantum master equation with semiclassical Drude dissipation

J. Chem. Phys. 131, 214111 (2009)

2

Y.-S. Wu, Y.-L. Li, H.-X. Li, Q. Shi, H.-B. Fu*, and J.-N. Yao*

N-type cascade electron transfer along an oxidative gradient

Chem. Comm. 45, 6955 (2009)

3

P. L. McRobbie, G. Hanna, Q. Shi and E. Geva*

Signatures of Nonequilibrium Solvation Dynamics on Multidimensional Spectra

Acc. Chem. Res. 42, 1299 (2009)

4

L.-P. Chen, R.-H. Zheng, Q. Shi*, and Y. J. Yan

Optical line shapes of molecular aggregates: Hierarchical equations of motion method

J. Chem. Phys. 131, 094502 (2009)

5

Q. Shi* and E. Geva*

A self-consistent treatment of electron transfer in the limit of strong friction via the mixed quantum classical Liouville method

J. Chem. Phys. 131, 034511 (2009)

6

Q. Shi*, L.-P. Chen, G.-J. Nan, R.-X. Xu*, and Y. J. Yan*

Electron transfer dynamics: Zusman equation versus exact theory

J. Chem. Phys. 130, 164518 (2009)

7

L.-P. Chen and Q. Shi*

Quantum rate dynamics for proton transfer reactions in condensed phase: the exact hierarchical equations of motion approach

J. Chem. Phys. 130, 134505 (2009)

8

G.-J. Nan, Q. Shi*, and Z.-G. Shuai*

Non-perturbative time-convolutionless quantum master equation from the path integral approach

J. Chem. Phys. 130, 134106 (2009)

9

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

Density functional theory study on sum-frequency vibrational spectroscopy of arabinose chiral solutions

J. Phys. Chem. A 113, 157 (2009)

10

Y.-P. Ma, S.-G. He*, X.-L. Ding, Z.-C. Wang, W. Xue, and Q. Shi*

Theoretical study of intermolecular interactions in meso-tetraphenylporphyrin diacid dimer (H4TPPCl2)2

Phys. Chem. Chem. Phys. 11, 2453 (2009)

11

Q. Shi*, L.-P. Chen, G.-J. Nan, R.-X. Xu*, and Y.-J. Yan*

Efficient hierarchical Liouville space propagator to quantum dissipative dynamics

J. Chem. Phys. 130, 084105 (2009)

1

Q. Shi* and E. Geva*

A comparison between different semiclassical approximations for optical response functions in nonpolar liquid solution. II. The signature of excited state dynamics on two-dimensional spectra

J. Chem. Phys. 129, 124505 (2008)

2

Q. Shi, P. Liu, and G. A. Voth*

Coarse-graining in Interaction Space: An Analytical Approximation for the Effective Short-ranged Electrostatics

J. Phys. Chem. B 112, 16230 (2008)

3

P. Liu, Q. Shi, H. Daume, and G. A. Voth*

A Bayesian statistics approach to multiscale coarse graining

J. Chem. Phys. 129, 214114 (2008)

4

P. Liu, Q. Shi, E. Lyman, and G. A. Voth*

Reconstructing atomistic detail for coarse-grained models with resolution exchange

J. Chem. Phys. 129, 114103 (2008)

5

Q. Shi, S. Izvekov, and G. A. Voth

Mixed atomistic and coarse-grained molecular dynamics: simulation of a membrane-bound ion channel

J. Phys. Chem. B 110, 15045 (2006)

6

Q. Shi and G. A. Voth

Multi-scale modeling of phase separation in mixed lipid bilayers

Biophys. J.89, 2385 (2005)

7

B.-J. Ka, Q. Shi and E. Geva

Vibrational energy relaxation rates via the linearized semiclassical approximation: applications to neat diatomic liquids and atomic-diatomic liquid mixtures

J. Phys. Chem. A 109, 5527 (2005)

8

Q. Shi and E. Geva

A comparison between different semiclassical approximations for optical response functions in nonpolar liquid solutions

J. Chem. Phys. 122, 064506 (2005)

1

Q. Shi and E. Geva

A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism

J. Chem. Phys. 121, 3393 (2004)

2

Q. Shi and E. Geva

Nonradiative electronic relaxation rate constants from approximations based on linearizing the path-integral forward-backward action

J. Phys. Chem. A 108, 6109 (2004)

3

Q. Shi and E. Geva

A semiclassical generalized quantum master equation for an arbitrary system-bath coupling

J. Chem. Phys. 120, 10647 (2004)

4

Q. Shi and E. Geva

A new approach to calculate the memory kernel of the generalized quantum master equation for an arbitrary system-bath coupling

J. Chem. Phys. 119, 12063 (2003)

5

Q. Shi and E. Geva

Stimulated Raman adiabatic passage in the presence of dephasing

J. Chem. Phys. 119, 11733 (2003)

6

Q. Shi and E. Geva

On the calculation of vibrational energy relaxation rate constants from centroid molecular dynamics simulations

J. Chem. Phys. 119, 9030 (2003)

7

Q. Shi and E. Geva

Vibrational energy relaxation in liquid oxygen from a semiclassical molecular dynamics simulation

J. Phys. Chem. A 107, 9070 (2003)

8

Q. Shi and E. Geva

A semiclassical theory of vibrational energy relaxation in the condensed phase

J. Phys. Chem. A 107, 9059 (2003)

9

Q. Shi and E. Geva

A relationship between semiclassical and centroid correlation functions

J. Chem. Phys. 118, 8173 (2003)

10

Q. Shi and E. Geva

Vibrational energy relaxation rate constants from linear response theory

J. Chem. Phys. 118, 7562 (2003)

11

Navrotskaya, Q. Shi, and E. Geva

Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations: barrier crossing in an asymmetrical double-well

Israel J. Chem. 42, 225 (2002)

12

L.-Y. Hao, Q. Shi, G.-R. Wu, Q. Li, F. Dang, Q.-S. Zhu, and H. Zhang

Cylindrical mirror multipass Lissajous system for laser photoacoustic spectroscopy

Rev. Sci. Instrum. 73, 2079 (2002)

13

L.-Y. Hao, Z. Ren, Q. Shi, J.-L. Wu, Y. Zheng, J.-J. Zheng, and Q.-S. Zhu

A new cylindrical photoacoustic cell with improved performance

Rev. Sci. Instrum. 73, 404 (2002)

14

Q. Shi and E. Geva

Centroid-based methods for calculating quantum reaction rate constants: centroid sampling vs. centroid dynamics

J. Chem. Phys. 116, 3223 (2002)

15

E. Geva, Q. Shi, and G. A. Voth

Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations

J. Chem.  Phys. 115, 9209 (2001)

16

Q. Shi, Q. Ran, W. S. Tam, J. W.-H. Leung, and A.S.C. Cheung

Laser-induced fluorescence spectroscopy of CrS

Chem. Phys. Lett. 339, 154 (2001)

1

H. Jiang, Q. Shi, and A.S.C. Cheung

Hyperfine structure in the A2 – X2 bands of 91ZrN

J. Mol. Spectrosc. 200, 283 (2000)

2

L.-Y. Hao, J.-X. Han, Q. Shi, J.-H. Zhang, and Q.-S. Zhu

A highly sensitive photoacoustic spectrometer for near infrared overtone

Rev. Sci. Instrum. 71, 1975 (2000)

3

郝绿原，韩家祥，史强，张竞辉，朱清时

A highly sensitive doppler limited photoacoustic overtone spectrometer with a Ti:Sapphire ring laser--optical multipass and acoustic resonance

中国激光27(1), 16 (2000)

4

D. Wang, Q. Shi, and Q.-S. Zhu

An ab initio quartic force filed of PH3

J. Chem. Phys. 112, 9624 (2000)

5

Q. Shi, D.-H. Huang, and Q.-S. Zhu

Vibrational energy redistribution in single-atom manipulation by scanning tunneling microscope

Jpn. J. Appl. Phys. Part 1, 38, 3856 (1999)

6

程继新，徐瑞雪，史强，朱清时

Selective bond-breakage in a polyatomic molecule

化学物理学报11, 530 (1998)

7

史强，朱清时

用扫描隧道显微术进行单原子操纵的机理研究

物理学进展18, 177 (1998)

8

史强，胡水明，陈军，郝绿原，韩家祥，朱清时

新型高性能激光光声光谱球形光声池:理论和实验研究

化学物理学报11, 20 (1998)

9

程继新，史强，双丰，朱清时

多色强激光场与分子耦合制备长寿命局域模振动

物理学报46, 1079 (1997)

10

程继新，史强，双丰，朱清时

强单色激光场与分子耦合制备长寿命局域模振动

物理学报46, 852 (1997)