A List of Publications Since 2000
1、（feature article）Theoretical studies of vibronally resolved absorption and emission spectra: From a single chromophore to multichromophoric oligomers/aggregates
F. Gao， W. Z. Liang*， Y. Zhao, Science China: Chemistry，53，297-309 (2010).
2、（feature article）Theoretical studies on electronic spectroscopy and dynamics with the real-time time-dependent density functional theory
J. Liu， Z. Y. Guo， J. Sun and W. Z. Liang*, Front. Chem. China, 5, 11-18 (2010).
3、Ab initio study of phonon-induced dephasing of plasmon excitations in silver quantum dots
Z. Y. Guo， B. F. Habenicht， W. Z. Liang， and O. V. Prezhdo, Phys. Rev. B.， 81，125415 (2010).
4、Syntheses, characterizations and theoretical calculations of rhodium(III) 1,2-naphthoquinone-1-oxime complexes
Y. N. Liu， W. Z. Liang， X. G. Sang， Y. Q. Huo， L. Szeto， K. F. Yung， X. X. Liu, Inorganica Chimica Acta，363，949 (2010).
5、Nature of low-lying excited states in H-aggregated perylene bisimide dyes: Results of TD-LRC-DFT and the mixed exciton model
F. Pan， F. Gao， and W. Z. Liang*， Y. Zhao, J. Phys. Chem. B， 113， 14581(2009).
6、Vibrationally-resolved absorption and emission spectra of rubrene multichromophores: temperature and aggregation effects
F. Gao， W. Z. Liang* and Y. Zhao, J. Phys. Chem. A， 113， 12847 (2009).
7、Non-Condon nature of fluctuating bridges on nonadiabatic electron transfer: analytical interpretation
Y. Zhao and W.Z. Liang*, J. Chem. Phys.， 130， 034111(2009).
8、Self-Trapping of Polarons with Off-Diagonal Coupling
J. Sun， Y. Zhao*， and W. Z. Liang, Phys. Rev. B， 79， 155112 (2009).
9、Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Electron Injection Dynamics in Dye-Sensitized TiO2 Clusters
Z. Y. Guo， W. Z. Liang*， Y. Zhao， and G. H. Chen, J. Phys. Chem. C， 112， 16655-16662 (2008).
10、Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Multielectron Dynamics of Carbon Clusters C-n in the Strong Laser Pulses
J. Sun， J. Liu， W. Z. Liang*, J. Phys. Chem. A， 112， 10442-10447 (2008).
11、Ab initio Calculations on the Intramolecular Electron Transfer Rates of a Bis(hydrazine) Radical Cation
W. W. Zhang， W. J. Zhu， W. Z. Liang*， Y. Zhao， S. Nelson, J. Phys. Chem. B， 112， 11079-11086 (2008).
12、Theoretical Studies on the Laser-driven many-electron Dynamics of the Finite-size Boron-Nitride nanotubes
J. Sun and W. Z. Linag*, J. Theoret. Comp. Chem.， 7, 579-593(2008).
13、Theoretical studies on the geometrical and electronic structures of N-methyle-3,4-fulleropyrrolidine
C. R. Zhang， W. Z. Liang， et.al., J. Mol. Struct.—THEOCHEM， 862， 98 (2008).
14、Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Absorption Spectra of Silicon Cluster
J. Sun， Y. Zhao， and W. Z.Liang*, J. Chem. Phys.， 127， 234107 (2007).
15、 High Harmonic Generation of Open-ended and Capped Carbon Nanotubes Studied by the Time-dependent Approach
J. Sun， Z. Y. Guo， W. Z. Liang*, Phys. Rev. B， 75， 195438 (2007).
16、Unusual Aggregation of Nanosized Six-Arm Star Oligofluorenes
Y. Han， Z. P. Fei， M. H. Sun， Z. S. Bo* and W. Z. Liang*, Macromolecular Rapid Communications， 28， 1017 (2007).
17、Theoretical Studies toward Understanding the Excited State Dynamics of a Bichromophoric Molecule
F. Gao, Y. Zhao and W. Z. Liang*, J. Chem. Phys.， 126， 224509 (2007).
18、Semiclassical Treatment of Thermally Activated Electron Transfer in the Inverted Region under the Fast Dielectric Relaxation
Y. Zhao， M. M. Han， W. Z. Liang and H. Nakamura, J. Phys. Chem. A， 111， 2047 (2007).
19. 、Advances in methods and algorithms in a modern quantum chemistry program package
Y. Shao， L. F. Molnar， Y. Jung, etal., Phys. Chem. Chem. Phys.， 8, 3172-3191 (2006).
20、Conformational Flexibility and Its Effect on the Vibrationally-resolved Absorption and Fluorescence Spectra of Oligofluorenes
J. Song， W. Z. Liang*， Y. Zhao， and J. L.Yang, Appl. Phys. Lett.， 89， 071917 (2006).
21、Quantum Kramers-like theory of the electron-transfer rate from weak-to-strong electronic coupling regions
Y. Zhao* and W. Z. Liang*, Phys. Rev. A， 74， 032706 (2006).
22、Electronic Excitations of Polyfluorenes: A Theoretical Investigations
W. Z. Liang*， Y. Zhao*， J. Sun， J. Song， S. Hu and J. L. Yang, J. Phys. Chem. B， 110， 9908 (2006).
23、Linear scaling calculation of maximally localized Wannier functions with atomic basis set
H. J. Xiang，, Z. Y. Li， W. Z. Liang， J. L. Yang*， J.G. Hou and Q. S. Zhu., J. Chem. Phys.， 124， 234106 (2006).
24、Electronic structures and optical properties of fullerene and organic molecule nanotube peapods
W. Z. Liang*， J. Sun， J. L. Yang, J. Comp. and Theort. Nanoscience， 3， 843-851 (2006).
25、Semiclassical Treatment of Thermally Activated Electron Transfer in the Intermediate to Strong Electronic Coupling Regime under the Fast Dielectric Relaxation
Y. Zhao*， W. Z. Liang， H. Nakamura, J. Phys. Chem. A， 110， 8204 (2006).
26、Semiclassical calculation of nonadiabatic thermal rate constants: application to condensed phase reactions
Y. Zhao*， X. Li， Z. L. Zheng and W. Z. Liang, J. Chem. Phys.， 124， 114508 (2006).
27、An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis
W. Z. Liang*， Yi Zhao and Martin Head-Gordon, J. Chem. Phys.， 123， 194106 (2005).
28、Controllable p and n doping of single-walled carbon nanotubes by encapsulation of organic molecules and fullerene: A theoretical investigation
W. Z. Liang*， J. L. Yang and J. Sun, Appl. Phys. Lett.， 86， 223113 (2005).
29、A comparative investigation on electronic structures and optical properties of C-60 polymers, periodic fulleriods and carbon nanotubes
J. Sun， W. Z. Liang* and J. L. Yang, J. Mole. Structure: Theochem， 755， 105 (2005 ).
30、Spin unrestricted linear scaling electronic structure theory and its application to magnetic carbon doped BN nanotubes
H. J. Xiang， W. Z. Liang， J. L. Yang*， J. G. Hou and Q. S. Zhu., J. Chem. Phys.， 123， 124105 (2005).
31、An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: applications to localized occupied orbitals
J. E. Subotnik， Y. H. Shao， W. Z. Liang and M. Head-Gordon*, J. Chem. Phys.， 121， 9220 (2004).
32、An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations
W. Z. Liang and M. Head-Gordon*, J. Chem. Phys.， 120， 10379 (2004).
33、Fast methods for resumming matrix polynomials and Chebyshev matrix polynomials,
W. Z. Liang， R. Baer， C. Saravanan， Y. Shao， A. T. Bell， M. Head-Gordon*, J. Comp. Phys.， 194， 575 (2004).
34、Approaching the basis set limit in density functional theory calculations using dual basis sets without diagonalization
W. Z. Liang and M. Head-Gordon*, J. Phys. Chem. A， 108， 3206 (2004).
35、Density functional theory investigations of the direct oxidation of methane on a Fe-exchanged zeolites
W. Z. Liang， A. T. Bell*， M. Head-Gordon and A. K. Chakraborty, J. Phys. Chem. B， 108， 4362 (2004).
36. Improved fermi operator expansion methods for fast electronic structure calculations
W. Z. Liang， Christian Saravanan， Yihan Shao， Roi Baer， Alexis T. Bell， Martin Head-Gordon, J. Chem. Phys.， 119， 4117 (2003).
37、Biasing a transition state search to locate multiple reaction pathways
Baron Peters， W. Z. Liang， Alexis T. Bell and Arup K. Chakraborty, J. Chem. Phys.， 118， 9533 (2003).
38、Localized-density-matrix calculation of circular dichroism spectrum of optically active molecule
W. Z. Liang， Satoshi Yokojima and Guanhua Chen, Chem. Phys.， 289， 175 (2003).
39、Fast evaluation of a linear number of local exchange matrices
W. Z. Liang， Yihan Shao， C. Ochsenfeld， Alexis T. Bell and Martin Head-Gordon, Chem. Phys. Lett.， 358， 43 (2002).
40、Absorption spectra and chirality of single-walled 4 angstrom carbon nanotubes
W. Z. Liang， Guanhua Chen， Zhao-Ming Li and Zi-Kang Tang, Appl. Phys. Lett.， 80， 3415 (2002).
41、Optical properties of single-walled 4 angstrom carbon nanotubes
W.Z. Liang， Satoshi Yokojima， Manfei Ng， Guanhua Chen and Guozhong He
J. Am. Chem. Soc.， 123， 9830 (2001).
W. Z. Liang， Satoshi Yokojima and Guanhua Chen, J. Chem. Phys.， 113， 1403 (2000).
Guanhua Chen， Satoshi Yokojima， W. Z. Liang and Xiujun Wang, Pure And Appl. Chem.， 72， 281 (2000).
W. Z. Liang， Satoshi Yokojima， Donghou Zhou and Guanhua Chen, J. Phys. Chem. A，104， 2445 (2000).
W. Z. Liang， Xiujun Wang， Satoshi Yokojima and Guanhua Chen, J. Am. Chem. Soc.， 122， 11129 (2000).
