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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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. In publication.
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)
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
P. L. McRobbie, G. Hanna, Q. Shi and E. Geva*, "Signatures of Nonequilibrium Solvation Dynamics on Multidimensional Spectra", Acc. Chem. Res. 42, 1299 (2009).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
P. Liu, Q. Shi, H. Daume, and G. A. Voth*, "A Bayesian statistics approach to multiscale coarse graining", J. Chem. Phys. 129, 214114 (2008).
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).
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).
Q. Shi and G. A. Voth, "Multi-scale modeling of phase separation in mixed lipid bilayers", Biophys. J.89, 2385 (2005).
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).
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).
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).
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).
Q. Shi and E. Geva, "A semiclassical generalized quantum master equation for an arbitrary system-bath coupling", J. Chem. Phys. 120, 10647 (2004).
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).
Q. Shi and E. Geva, "Stimulated Raman adiabatic passage in the presence of dephasing", J. Chem. Phys. 119, 11733 (2003).
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).
Q. Shi and E. Geva, "Vibrational energy relaxation in liquid oxygen from a semiclassical molecular dynamics simulation", J. Phys. Chem. A 107, 9070 (2003).
Q. Shi and E. Geva, "A semiclassical theory of vibrational energy relaxation in the condensed phase", J. Phys. Chem. A 107, 9059 (2003).
Q. Shi and E. Geva, "A relationship between semiclassical and centroid correlation functions", J. Chem. Phys. 118, 8173 (2003).
Q. Shi and E. Geva, "Vibrational energy relaxation rate constants from linear response theory", J. Chem. Phys. 118, 7562 (2003).
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).
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).
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).
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).
E. Geva, Q. Shi, and G. A. Voth, "Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations", J. Chem. Phys. 115, 9209 (2001).
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).
H. Jiang, Q. Shi, and A.S.C. Cheung, "Hyperfine structure in the A2 – X2 bands of 91ZrN", J. Mol. Spectrosc. 200, 283 (2000).
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).
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 A27, 16 (2000).
D. Wang, Q. Shi, and Q.-S. Zhu, "An ab initio quartic force filed of PH3", J. Chem. Phys. 112, 9624 (2000).
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).
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).
Q.-S. Zhu, X.-G. Wang, L.-Y. Hao, S.-F. Yang, J.-X. Cheng, Q. Shi, and F. Shuang, "Spectroscopy and dynamics of molecular local mode vibrations", in Spectroscopy: Perspectives and Frontiers, A. P. Roy Ed., Narosa Publishing House, New Delhi, India, 192-205 (1997).
