复杂体系的动力学研究

Ø        凝聚相体系的量子动力学

Ø        光电功能有机纳米结构的理论研究

Ø        生物大分子构象变化的动力学

·         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). 

·         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, “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).
 

景园园  硕士研究生  070304-物理化学  80032-化学研究所

李会学  博士研究生  070304-物理化学  80032-化学研究所