报告人简介:

2011.05 - now: Professor in QIEBT, CAS, Qingdao, China (CAS-100 Talent project)
2009.07 - 2011.04: Research Scientist, Max-Planck Institute fuer Kohlenforschung, Muelheim, Germany
2008.03 - 2009.06: Postdoc Fellow in Max-Planck-Instiutute fuer Kohlenforschung, Muelheim. Germany
2007.06 - 2008.02: Postdoc in Technical Unversity of Munich, Germany.
2003.08 - 2007.05: Ph.D in Technicial University of Munich, Germany. Excellent Ph.D Thesis, Sum Cum Laude
2000.09 - 2003.07: MS In Institute of Chemistry, CAS, Beijing, China
1995.09 - 2000.07: BS in University of Science and Technology of China

Research Interests:  

      Molecular excited-states

      Nonadiabatic dynamics

      Photosynthesis and photovoltaics

报告简介：
Conical intersections, where two potential-energy surfaces cross, play an essential role in photochemistry. At intersections, strong interstate couplings induce the nonadiabatic transitions from one state to the other, which quench fluorescence, lead to internal conversions, and open new reaction channels.
On-the-fly trajectory surface-hopping methods have been developed to investigate the real-time nonadiabatic dynamics of polyatomic systems with full dimensionality [1]. Electronic-structure calculations have been performed at semiempirical OM2/MRCI level since benchmark calculations have shown that it provides the reasonable description of excited states with low computational cost. By employment of hybrid QM/MM methods, on-the-fly surface-hopping simulation becomes even more powerful since it can be used to treat photoinduced reactions in condensed phase.

We study various types of photo-induced nonadiabatic dynamics, which includes photostability of nucleobases (in gas phase, in water and in DNA strands) [2], photoinduced isomerization [3], as well as the photoinduced reactions of fluorescence proteins [4]. Our simulation tool clarifies the key role of conical intersections for the nonadiabatic dynamics of these interesting systems in the gas phase, in solutions and in biological environments.
ACKNOWLEDGMENT

The author thanks CAS-100 talent project and NSFC (No. 21103213).

REFERENCES

[1] "Conical Intersections II ", ed by Yarkony, Koeppel, Domcke, World Scientific, Singapore, 2011.

[2] J. Phys. Chem. B 113, 3548 (2009); ChemPhysChem. 10, 1225 (2009); ChemPhysChem, 12, 1989 (2011); Phys. Chem Chem. Phys., 14, 8137 (2012); Angew. Chemie Int. Ed., 50, 6864, (2011). J. Comput. Chem., 33, 1225 (2012); 

[3] J. Chem. Theo. Compt., 7, 2189 (2011); J. Phys. Chem. Lett., 2, 1506 (2011); J. Phys. Chem. A., 6, 1510 (2012).

[4] J. Am. Chem. Soc., 3, 1662 (2012).; PCCP, DOI: 10.1039/C2CP41217A