1

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)

2

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)

3

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)

4

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)

5

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)

6

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)

7

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)

8

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)

9

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)

10

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)

11

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)

12

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)

13

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)

14

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)