Brief Introduction:

Professor, Xiamen University, China (2012.02-- )

Professor, University of Science and Technology of China, China (2003,9--2012.01)

Post-Doctor, University of California, Berkeley, USA (2001.02—2003.08) 

Ph.D., The University of Hong Kong (2001)

M.Sc., Sichuan University (1990)

B.Sc., Southwest University (1987)

Research Interests:

Theoretical and computational chemistry; Electronic structure theory & software; Electronic spectra and dynamics of complex systems; Computational material sciences

Selected Recent Publications:

1. (1) Y. Wang, S. S. Feng, W. Z. Liang, Y. Zhao; Electronic Couplings for Photoinduced Charge Transfer and Excitation Energy Transfer Based on Fragment Particle–Hole Densities. J. Phys. Chem. Lett. 2021, 12(3): 1032-1039. 

2. (2) Z. Pei, et.al.; Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies. J. Phys. Chem. Lett. 2021, 12, 11, 2712–2720. 

3. (3) S. R. Lin, Z. Pei, B. Zhang, H. Ma, W. Z. Liang; Vibronic Coupling Effect on the Vibrationally Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQAD. J. Phys. Chem. A 2022, 126, 2, 239–248. 

4. (4) Q. Liu, A. Li, W. Chu, O. V. Prezhdo, W. Z. Liang; Influence of Intrinsic Defects on the Structure and Dynamics of the Mixed Pb–Sn Perovskite: First-Principles DFT and NAMD Simulations. J. Mater. Chem. A 2022,10, 234-244. 

5. (5) B. Zhang, Y. Zhao, W. Z. Liang; Joint Effects of Exciton–Exciton and Exciton–Photon Couplings on the Singlet Fission Dynamics in Organic Aggregates. J. Phys. Chem. C 2021, 125, 3, 1654–1664.

6. (6) J. Sun, Z. Ding, Y. Yu, W. Z. Liang; Nonlinear Features of Fano Resonance: a QM/EM Study. Phys. Chem. Chem. Phys. 2021, 23, 15994-16004.

7. (7) B. Zhang, W. Z. Liang; The Vibronic Absorption Spectra and Exciton Dynamics of Plasmon-Exciton Hybrid Systems in the Regimes Ranged from Fano Antiresonance to Rabi-like Splitting. J. Chem. Phys. 2020, 152, 014102.

8. (8) H. Zang, Y. Zhao, W. Z. Liang; Quantum Interference in Singlet Fission: J- and H-Aggregate Behavior. J. Phys. Chem. Lett. 2017, 8(20), 5105-5112.

9. (9) L. Zhang, W. Z. Liang; How the Structures and Properties of Two-Dimensional Layered Perovskites MAPbl(3) and CsPbl(3) Vary with the Number of Layers. J. Phys. Chem. Lett. 2017, 8(7),1517-1523.

10. (10) Q. Zeng, W. Z. Liang; Analytic Energy Gradient of Excited Electronic State within TDDFT/MMpol Framework: Benchmark Tests and Parallel Implementation. J. Chem. Phys. 2015, 143, 134104.

11. (11) M. Ju, X. Wang, W. Z. Liang, Y. Zhao, C. Li; Tuning the Energy Band-Gap of Crystalline Gallium Oxide to Enhance Photocatalytic Water Splitting: Mixed-Phase Junctions. J. Mater. Chem. A 2014, 2, 17005-17014.

12. (12) H. Ma, J. Liu, W. Z. Liang; Time-Dependent Approach to Resonance Raman Spectra Including Duschinsky Rotation and Herzberg–Teller Effects: Formalism and Its Realistic Applications. J. Chem. Theory & Comput. 2012, 8, 11, 4474–4482.

13. (13) Y. Zhao, W. Z. Liang; Charge Transfer in Organic Molecules for Solar Cells: Theoretical Perspective. Chem. Soc. Rev. 2012, 41(3), 1075-1087.

14. (14) J. Liu, W. Z. Liang; Analytical approach for the Excited-State Hessian in Time-Dependent Density Functional Theory: Formalism, Implementation, and Performance. J. Chem. Phys. 2011, 135(18), 184111.

15. (15) F. Gao, Y. Zhao, W. Z. Liang; Vibronic Spectra of Perylene Bisimide Oligomers: Effects of Intermolecular Charge-Transfer Excitation and Conformational Flexibility. J. Phys. Chem. B 2011, 115(12), 2699-708.

16. (16) J. Sun, J. Song, Y. Zhao, W. Z. Liang; Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Gaussian Orbitals: Application to Absorption Spectra of Silicon Clusters. J. Chem. Phys. 2007, 127, 234107.