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中国科学院化学研究所导师教师师资介绍简介-史 强
本站小编 Free考研考试/2020-05-17
课题组介绍
史强研究员
研究方向：
量子耗散动力学理论及方法
质子耦合电子转移
理论光谱
激发态能量转移
蛋白质体系分子动力学模拟
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组内新闻动态
招生信息
欢迎有志青年报考研究生！
欢迎博士后加盟课题组！
联系方式
地址：北京市海淀区中关村北一街2号 中国科学院化学研究所
邮编：100190
联系电话：
Email：qshi@iccas.ac.cn
课题组介绍
史强研究员
研究方向：
量子耗散动力学理论及方法
质子耦合电子转移
理论光谱
激发态能量转移
蛋白质体系分子动力学模拟
搜索
组内新闻动态
招生信息
欢迎有志青年报考研究生！
欢迎博士后加盟课题组！
联系方式
地址：北京市海淀区中关村北一街2号 中国科学院化学研究所
邮编：100190
联系电话：
Email：qshi@iccas.ac.cn
课题组成员
课题组组长 史强
在职员工 郑仁慧
王博阳
包鹏
硕博在读 许猛
闫亚明
柳燕莺
幸涛
但小寒
已毕业 陈丽平
李会学
孙元元
景园园
朱莉莉
谢伟伟
刘灏
刘洋
白书明
宋林泽
徐扬
宋凯
史强 研究员
郑仁慧 副研究员
包鹏 副研究员
王博阳 副研究员
谢伟伟
朱莉莉
刘灏
刘洋
白书明
宋林泽
徐扬
宋凯
许猛
闫亚明
陈丽平
景园园
孙元元
李会学
网站地图
课题组组长 史强
在职员工 郑仁慧
王博阳
包鹏
硕博在读 许猛
闫亚明
柳燕莺
幸涛
但小寒
已毕业 陈丽平
李会学
孙元元
景园园
朱莉莉
谢伟伟
刘灏
刘洋
白书明
宋林泽
徐扬
宋凯
史强 研究员
1974年生 籍贯：湖北襄樊
1995 中国科学技术大学 理学学士
2000 中国科学技术大学 理学博士
2001-2004 密歇根大学 博士后
2004-2007 犹他大学 博士后
2007-至今
北京分子科学国家实验室，分子动态与稳态结构国家重点实验室，
中国科学院化学研究所
研究员，
博导
网站地图
课题组组长 史强
在职员工 郑仁慧
王博阳
包鹏
硕博在读 许猛
闫亚明
柳燕莺
幸涛
但小寒
已毕业 陈丽平
李会学
孙元元
景园园
朱莉莉
谢伟伟
刘灏
刘洋
白书明
宋林泽
徐扬
宋凯
郑仁慧 副研究员
包鹏 副研究员
王博阳 助理研究员
网站地图
课题组组长 史强
在职员工 郑仁慧
王博阳
包鹏
硕博在读 许猛
闫亚明
柳燕莺
幸涛
但小寒
已毕业 陈丽平
李会学
孙元元
景园园
朱莉莉
谢伟伟
刘灏
刘洋
白书明
宋林泽
徐扬
宋凯
?
?
宋林泽
?
徐扬
?
宋凯
? ?
?
许猛
?
闫亚明
网站地图
课题组组长 史强
在职员工 郑仁慧
王博阳
包鹏
硕博在读 许猛
闫亚明
柳燕莺
幸涛
但小寒
已毕业 陈丽平
李会学
孙元元
景园园
朱莉莉
谢伟伟
刘灏
刘洋
白书明
宋林泽
徐扬
宋凯
?
景园园
?
孙元元
?
李会学
陈丽平
朱莉莉 刘浩
?
?
谢伟伟
?
?
白书明 刘洋
宋林泽 徐扬 宋凯
单篇全文显示
介绍： 复杂体系量子动力学的理论和计算方法
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介绍： 电子转移和质子转移反应
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介绍： 激发态能量转移过程
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介绍：红外、拉曼、分子聚集体光谱
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发表论文
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).
史强, 朱清时, "利用扫描隧道显微镜进行单分子操纵的机理"，物理学进展 18, 177 (1998).
史强，胡水明，陈军，郝绿原，韩家祥，朱清时, "一种新型高灵敏度激光光谱球形光声池", 化学物理学报 11, 20 (1998).
程继新，史强, 双丰，朱清时, "利用多色强激光场制备长寿命的局域模振动态"，物理学报 46, 1079 (1997).
程继新，史强, 双丰，朱清时, "利用单色强激光场制备长寿命的局域模振动态"，物理学报 46, 852 (1997).
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).
单篇全文显示
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).
单篇全文显示
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, 11637-11643 (2016).
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, 204118 (2016).
Y.-X. Zhao, X.-N. Li, Z. Yuan, Q.-Y. Liu, Q. Shi*, and S.-G. He*, “Methane activation by gold-doped titanium oxide cluster anions with closed-shell electronic structures”, Chem. Sci. 7, 4730-4735 (2016).
W.-G. Zhu, L.-Y. Zhu, Y. Zou , Y.-S. Wu, Y.-G. Zhen, H.-L. Dong, H.-B. Fu, Z.-X. Wei, Q. Shi, and W.-P. Hu,* “Deepening Insights of Charge Transfer and Photophysics in a Novel Donor-Acceptor Cocrystal for Waveguide Couplers and Photonic Logic Computation”, Adv. Mater. 28, 5954-5962 (2016).
Z. Meng, B.-Y. Wang, J.-F. Xiang, Q. Shi*, and C.-F. Chen* “Self-Assembly of a [2]Pseudorotaxane by an Inchworm-Motion Mechanism”, Chem. Eur. J. 22, 15075-15084 (2016).
宋凯, 徐扬, 宋林泽, 史强*, “凝聚相质子转移反应的量子动力学理论”,中国科学：化学 46, 1039-1049 (2016).
Renhui Zheng, Wenmei Wei, Yuanyuan Sun, Kai Song, Qiang Shi*, "Theoretical study of vibrational energy transfer of free OH groups at the water-air interface". J. Chem. Phys. 144, 144701(2016).
Kai Song, Linze Song, Qiang Shi*, "An alternative realization of the exact non-Markovian stochastic Schrödinger equation". J. Chem. Phys. 144, 224105(2016).
Weiwei Xie, Meng Xu, Shuming Bai, Qiang Shi*, "Mixed Quantum-Classical Study of Nonadiabatic Curve Crossing in Condensed Phase". J. Phys. Chem. A. 120(19), 3225-3232(2016).
单篇全文显示
Linze Song and Qiang shi*, "Calculation of correlated initial state in the hierarchical equations of motion method using an imaginary time path integral approach", J. Chem. Phys. 143, 194106 (2015).
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).
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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.
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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).
R.-H. Zheng*, W.-M. Wei, Y.-Y. Jing, H. Liu, and Q. Shi*, "Theoretical Study of Doubly Resonant Sum-Frequency Vibrational Spectroscopy for 1,1′-Bi-2-naphthol Molecules on Water Surface", J. Phys. Chem. C 117, 11117-11123 (2013).
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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).
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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).
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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).
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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).
发表论文
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).
史强, 朱清时, "利用扫描隧道显微镜进行单分子操纵的机理"，物理学进展 18, 177 (1998).
史强，胡水明，陈军，郝绿原，韩家祥，朱清时, "一种新型高灵敏度激光光谱球形光声池", 化学物理学报 11, 20 (1998).
程继新，史强, 双丰，朱清时, "利用多色强激光场制备长寿命的局域模振动态"，物理学报 46, 1079 (1997).
程继新，史强, 双丰，朱清时, "利用单色强激光场制备长寿命的局域模振动态"，物理学报 46, 852 (1997).
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).
会议摘要
Boris F.minaev教授
Boris F.minaev教授到我课题组交流报告
剑桥大学Stuart Althorpe教授到我课题组访问交流
在中国科学院国际人才计划"国际访问****"项目的支持下，英国剑桥大学化学系Stuart Althorpe教授利用学术休假的机会，于2014年9月2日至12月1日到本课题组访问交流，开展凝聚相量子力学速率理论的研究。
在化学所期间，Althorpe教授应邀做了题为"Is there a quantum transition-state theory?"的讲座，并访问大连化学物理研究所以及中国科学技术大学。
Contact Info
Prof. Qiang Shi
Institute of Chemistry, Chinese Academy of Sciences
Zhongguancun Beijing 100190 P. R. China
E-mail: qshi__at__iccas.ac.cn
Tel: 86-
Group Activities
Name Date
Group members attended International Conference on Theoretical and High Performance Computational Chemistry 2013 2013-09-05
More
Recent Activity
Group members Weiwei Xie, Lili Zhu, and Shuming Bai attended the International Conference on Theoretical and High Performance Computational Chemistry 2013.
Member of the International Academy of Quantum Molecular Science and also the chief editor of Chemical Physics——Professor Wolfgang Domcke was invited to be the chair of the conference. About 120 scientists and scholars from 12 countries participated in this Conference.
Weiwei Xie and Lili Zhu win the second and third prizes of the Excellent Posters.
Contact Info
Prof. Qiang Shi
Institute of Chemistry, Chinese Academy of Sciences
Zhongguancun Beijing 100190 P. R. China
E-mail: qshi__at__iccas.ac.cn
Tel: 86-
Group Activities
Name Date
Group members attended International Conference on Theoretical and High Performance Computational Chemistry 2013 2013-09-05
More
Recent Activity
Group members Weiwei Xie, Lili Zhu, and Shuming Bai attended the International Conference on Theoretical and High Performance Computational Chemistry 2013.
Member of the International Academy of Quantum Molecular Science and also the chief editor of Chemical Physics——Professor Wolfgang Domcke was invited to be the chair of the conference. About 120 scientists and scholars from 12 countries participated in this Conference.
Weiwei Xie and Lili Zhu win the second and third prizes of the Excellent Posters.
Group members
Professor Qiang Shi
Associate/Assistant Professor Renhui Zheng
Peng Bao
Boyang Wang
Graduate Students Weiwei Xie
Lili Zhu
Hao Liu
Yang Liu
Shuming Bai
Linze Song
Yang Xu
Graduated Yuanyuan Jing
Yuanyuan Sun
Huixue Li
Web Content Display
Qiang Shi
Renhui Zheng
Peng Bao
Boyang Wang
Weiwei Xie
Lili Zhu
Hao Liu
Yang Liu
Shuming Bai
Linze Song
Yang Xu
Yuanyuan Jing
Yuanyuan Sun
Huixue Li
Group Members
Professor Qiang Shi
Associate/Assistant Professor Renhui Zheng
Peng Bao
Boyang Wang
Graduate Students Weiwei Xie
Lili Zhu
Hao Liu
Yang Liu
Shuming Bai
Linze Song
Yang Xu
Graduated Yuanyuan Jing
Yuanyuan Sun
Huixue Li
Web Content Display
Prof. Qiang Shi
1995 University of Science and Technology of China B.S.
2000 University of Science and Technology of China Ph.D.
2001-2004 University of Michigan Postdoc
2004-2007 University of Utah Postdoc
2007.11-now Institute of Chemistry Chinese Academy of Sciences Professor
Site Map
Professor Qiang Shi
Associate/Assistant Professor Renhui Zheng
Peng Bao
Boyang Wang
Graduate Students Weiwei Xie
Lili Zhu
Hao Liu
Yang Liu
Shuming Bai
Linze Song
Yang Xu
Graduated Yuanyuan Jing
Yuanyuan Sun
Huixue Li
Web Content Display
Renhui Zheng
Peng Bao
Boyang Wang
Site Map
Professor Qiang Shi
Associate/Assistant Professor Renhui Zheng
Peng Bao
Boyang Wang
Graduate Students Weiwei Xie
Lili Zhu
Hao Liu
Yang Liu
Shuming Bai
Linze Song
Yang Xu
Graduated Yuanyuan Jing
Yuanyuan Sun
Huixue Li
Web Content Display
Weiwei Xie
Lili Zhu
Hao Liu
Yang Liu
Shuming Bai
Linze Song
Yang Xu
Site Map
Professor Qiang Shi
Associate/Assistant Professor Renhui Zheng
Peng Bao
Boyang Wang
Graduate Students Weiwei Xie
Lili Zhu
Hao Liu
Yang Liu
Shuming Bai
Linze Song
Yang Xu
Graduated Yuanyuan Jing
Yuanyuan Sun
Huixue Li
Web Content Display
Yuanyuan Jing
Yuanyuan Sun
Huixue Li
Research Interest
Our research interests focus on theoretical studies of chemical dynamics in complex molecular systems such as liquids, surfaces, molecular aggregates, and biological molecules. The goal is to provide a description of fundamental chemical processes in such systems at the atomistic detail. To achieve this goal, we apply the theory of quantum dynamics and statistical mechanics, aided by computer simulations using modern quantum chemistry and molecular dynamics packages. We are particularly interested in developing new theoretical tools to understand chemical processes where the quantum effect of nuclear dynamics is of the central importance, such as electron and proton transfer reactions, and excited state dynamics.
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(1) Theoretical methods for quantum dynamics in complex systems. Our theoretical tools to study the multi-dimensional quantum dynamics in complex systems are semiclassical methods and the generalized quantum master equation methods. We are developing more accurate and efficient methods, as well asnew numerical algorithms that allow us to study large systems. Recently, we have developed an efficient algorithm to solve the non-perturbative and non-Markovianhierarchical equations of motion (HEOM), which have been applied in simulations of charge and energy transfer reactions, as well as time resolved nonlinear spectroscopy. We are also developing efficient mixed quantum-classical method to simulation non-adiabatic dynamics in condensed phases.
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(2) Electron and Proton transfer reactions. Redox and acid-base reactions are ubiquitous inchemical processes in solution and biological systems. Their pronounced quantum nature is due to the light mass of electrons and protons, which often gives rise to quantum tunneling and zero-point energy effects. Effects of dephasing and relaxation also play an important role in these processes. Using a double well model coupled to a harmonic bath, we have investigated proton transfer reactions from the deep tunneling to over the barrier regimes, as well as the effect of the rate promoting vibrational modes on the proton transfer. We are also working on proton coupled electron transfer reactions in solution and biological systems.
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(3) Excited state dynamics and theoretical spectroscopy. Excited state dynamics is important in photophysics and photochemical processes, and nonlinear optical spectroscopy techniques are important tools to probe such dynamics. Quantum effects are essential in these studies since the dynamics involves simultaneous motion on several potential surfaces. We have simulated various types of linear and non-linear spectroscopic signals of photosynthetic light harvesting complexes, which give important information on excitation energy delocalization, energy transfer and relaxation, as well as quantum coherence. We are also interested in vibrational dynamics such as vibrational energy relaxation and dephasing, IR and Raman spectroscopy.
Publications
(2008-2015) 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, andQ. Shi, "A new method to account for the difference between classical and quantum baths in quantum dissipative dynamics", New. J. Phys. 15, 095020 (2003).
W.-W. Xie, S.-M. Bai, L.-L. Zhu, andQ. Shi, "Calculation of Electron Transfer Rates Using Mixed Quantum Classical Approaches: Nonadiabatic Limit and Beyond", J. Phys. Chem. A117, 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, andQ. 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, andQ. Shi, "Theoretical Study of Charge Carrier Transport in Organic Semiconductors of Tetrathiafulvalene Derivatives", J. Phys. Chem. C116, 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, andQ. Shi, "Theoretical Study of Raman Spectra of Methanol in Aqueous Solutions: Non-Coincident Effect of the CO Stretch", J. Phys. Chem. B116, 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, andQ. 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, andQ. 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, andQ. 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*, andQ. 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. C115(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, andQ. 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, andQ. 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, andQ. Shi*, "Theoretical Study of Doubly Resonant IR-UV Hyper-Raman Scattering",J. Phys. Chem. A115, 2231-2237 (2011).
H.-X Li*,R.-H ZhengandQ. 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, andQ. 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, andQ. 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. Sinica26, 1755 (2010).
L.-J. Wang, Q.-K. Li, Z.-G. Shuai*, L.-P. Chen, andQ. 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, andQ. 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. Shiand 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 andQ. 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, andQ. Shi*, "Density functional theory study on sum-frequency vibrational spectroscopy of arabinose chiral solutions", J. Phys. Chem. A113, 157 (2009).
Y.-P. Ma, S.-G. He*, X.-L. Ding, Z.-C. Wang, W. Xue, andQ. 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. B112, 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).
Before 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. B110, 15045 (2006).
Q. Shiand G. A. Voth, "Multi-scale modeling of phase separation in mixed lipid bilayers", Biophys. J.89, 2385 (2005).
B.-J. Ka,Q. Shiand E. Geva, "Vibrational energy relaxation rates via the linearized semiclassical approximation: applications to neat diatomic liquids and atomic-diatomic liquid mixtures", J. Phys. Chem. A109, 5527 (2005).
Q. Shiand E. Geva, "A comparison between different semiclassical approximations for optical response functions in nonpolar liquid solutions", J. Chem. Phys.122, 064506 (2005).
Q. Shiand E. Geva, "A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism", J. Chem. Phys.121, 3393 (2004).
Q. Shiand E. Geva, "Nonradiative electronic relaxation rate constants from approximations based on linearizing the path-integral forward-backward action", J. Phys. Chem. A108, 6109 (2004).
Q. Shiand E. Geva, "A semiclassical generalized quantum master equation for an arbitrary system-bath coupling", J. Chem. Phys.120, 10647 (2004).
Q. Shiand 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. Shiand E. Geva, "Stimulated Raman adiabatic passage in the presence of dephasing", J. Chem. Phys.119, 11733 (2003).
Q. Shiand E. Geva, "On the calculation of vibrational energy relaxation rate constants from centroid molecular dynamics simulations", J. Chem. Phys.119, 9030 (2003).
Q. Shiand E. Geva, "Vibrational energy relaxation in liquid oxygen from a semiclassical molecular dynamics simulation", J. Phys. Chem. A107, 9070 (2003).
Q. Shiand E. Geva, "A semiclassical theory of vibrational energy relaxation in the condensed phase", J. Phys. Chem. A107, 9059 (2003).
Q. Shiand E. Geva, "A relationship between semiclassical and centroid correlation functions", J. Chem. Phys.118, 8173 (2003).
Q. Shiand 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. Shiand 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).
史强, 朱清时, "利用扫描隧道显微镜进行单分子操纵的机理"，物理学进展18, 177 (1998).
史强，胡水明，陈军，郝绿原，韩家祥，朱清时, "一种新型高灵敏度激光光谱球形光声池", 化学物理学报11, 20 (1998).
程继新，史强, 双丰，朱清时, "利用多色强激光场制备长寿命的局域模振动态"，物理学报46, 1079 (1997).
程继新，史强, 双丰，朱清时, "利用单色强激光场制备长寿命的局域模振动态"，物理学报46, 852 (1997).
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).
Group Activities
Name Date
Group members attended International Conference on Theoretical and High Performance Computational Chemistry 2013 2013-09-05
More
Recent Activity
Group members Weiwei Xie, Lili Zhu, and Shuming Bai attended the International Conference on Theoretical and High Performance Computational Chemistry 2013.
Member of the International Academy of Quantum Molecular Science and also the chief editor of Chemical Physics——Professor Wolfgang Domcke was invited to be the chair of the conference. About 120 scientists and scholars from 12 countries participated in this Conference.
Weiwei Xie and Lili Zhu win the second and third prizes of the Excellent Posters.
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何畅博士 副研究员 【工作经历】 1993.09 - 1997.07 西安交通大学本科 2002.09 - 2007.07 中科院化学所硕博连读，理学博士 2007.07 - 2010.11 中科院化学所助理研究员 2010.12 - 至今 中科院化学所副研究员 【研究兴趣】 可溶性有机小分子太阳能电池的器件研究 【联系方式】 Email: hec ...中科院化学研究所 本站小编 Free考研考试 2020-05-17中科院化学研究所导师简介-刘冰
刘冰 Bing Liu 博士 研究员 电话： Email: liubing@iccas.ac.cn 研究方向 高分子胶体体系的相互作用与可控组装，智能响应材料 ...中科院化学研究所 本站小编 Free考研考试 2020-05-17中科院化学研究所导师简介-刘瑞刚
刘瑞刚，男，博士，山东单县人 中国科学院化学研究所，研究员、博士生导师 中国科学院大学，教授、博士生导师 主要从事天然高分子化学与物理、高分子溶液和凝胶、高分子结构和性能调控、高分子加工过程中的物理化学问题、高性能纤维方面的研究工作。主持和参加国家自然科学基金面上项目（主持5项）和创 ...中科院化学研究所 本站小编 Free考研考试 2020-05-17
