Education:

BS (1990),  Sichuan University

PhD (1997),    Dalian Institute of Chemical Physics, CAS, and

　　                Hong Kong University of Science and Technology 

Principal Research Interests:
Theoretical Chemistry—Dynamics

Selected Recent Publications:

1. 1. M. Lian, Y. C. Wang, Y. L. Ke and Y. Zhao, Non-Markovian stochastic Schr?dingerequation in k-space toward the calculation of carrier dynamics in organic semiconductors, J. Chem. Phys. 151, 044115 (2019)

2. 2. S. P. Peng and Y. Zhao,Convolutional Neural Networks for the Design and Analysis of NonFullerene Acceptors, J. Chem. Inf. Model. 59, 4993 (2019)

3. 3. Y. C. Wang，Y. L. Ke and Y. Zhao, The hierarchical and perturbative forms of stochastic Schr?dinger equations and their applications to carrier dynamics in organic materials, WIREs Comput. Mol. Sci. e1375(2019)

4. 4. Y. L. Ke and Y. Zhao, Calculations of coherent two-dimensional electronic spectra using forward and backward stochastic wavefunctions, J Chem. Phys. 149, 014104(2018)

5. 5. H. Zang, Y. Zhao and W. Z. Liang, Quantum Interference in Singlet Fission: J- and H?Aggregate Behavior, J. Phys. Chem. Lett. 8, 5105(2017)

6. 6. Y. L. Ke and Y. Zhao, An extension of stochastic hierarchy equations of motion for the equilibriumcorrelation functions. J. Chem. Phys. 146, 214105 (2017)

7. 7. Y. L. Ke and Y. Zhao, Hierarchy of forward-backward stochastic Schrodinger equation, J. Chem. Phys. 145, 024101(2016)

8. 8. Y. Jiang, X. X. Zhong, W. Shi, Q. Peng, H. Geng, Y. Zhao and Z. G. Shuai, Nuclear quantum tunnelling and carrier delocalization effects to bridge the gap between hopping and bandlike behaviors in organic semiconductors, Nanoscale Horiz. 1, 53(2016)

9. 9. Y. L. Ke，Y. X. Liu and Y. Zhao, Visualization of Hot Exciton Energy Relaxation from Coherent to Diffusive Regimes in Conjugated Polymers: A Theoretical Analysis, J. Phys. Chem. Lett.6, 1741(2015)

10. 10. L. Han, X. X. Zhong, W. Z. Liang and Y. Zhao, Energy relaxation and separation of a hot electron-hole pair in organic aggregates from a time-dependent wavepacket diffusion method, J. Chem. Phys. 40, 214107(2014)

11. 11. X. X. Zhong, Y. Zhao and J. S. Cao, Coherent quantum transport in disordered systems: II. Temperature dependence of carrier diffusion coefficients from the time-dependent wavepacket diffusion method, New J. Phys. 16, 045009(2014)

12. 12. L. Han, Y. Ke, X. X. Zhong and Y. Zhao, Time-Dependent Wavepacket Diffusion Method and itsApplications in Organic Semiconductors, Int. J.Quantum Chem. DOI: 10.1002/qua.24833(2014)

13. 13. X. X. Zhong and Y. Zhao, Non-Markovian stochastic Schr?dinger equation at finite temperatures forcharge carrier dynamics in organic crystals, J. Chem. Phys. 138, 014111 (2013)

14. 14. Y. Zhao and W. Liang, Charge transfer in organic molecules for solar cells: Theoretical perspective, Chem. Soc. Rev. 41, 1075(2012).

15. 15. W. J. Wang and Y. Zhao, Quantum instanton calculation of rate constant for CH4 + OH → CH3 + H2Oreaction: Torsional anharmonicity and kinetic isotope effect, J. Chem. Phys.137, 214306 (2012)