2015 2015

最小化 最大化

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)

2012 2012

最小化 最大化

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)

2011 2011

最小化 最大化

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)

2009 2009

最小化 最大化

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)

2001-2004 2001-2004

最小化 最大化

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)