博士(香港大学，2001年)

博士后(加州大学柏克莱分校，2001.3-2003.8)

中国科学技术大学教授、博导（2003.9-2012.1）

全国“三八红旗手”(2006)

闽江特聘教授（2012）

基态、激发态电子结构理论及新颖的数值方法的发展和计算软件开发； 功能材料构-效关系、电子光谱与动力学； 分子间、分子-界面间弱相互作用及电子转移、能量传递等动力学过程。

(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) 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) 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) 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) B. Zhang, Y. Zhao and 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) J. Sun, Z. Ding, Y. Yu and W. Z. Liang, Nonlinear features of Fano resonance: a QM/EM study. Phys. Chem. Chem. Phys. 2021, 23, 15994-16004.

(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) 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) 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) Q. Zeng, and. 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) M. Ju, X. Wang, W. Z. Liang, Y. Zhao and 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) 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) Y. Zhao; W. Z. Liang; Charge transfer in organic molecules for solar cells: theoretical perspective, Chem. Soc. Rev. 2012, 41(3): 1075-1087.

(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) 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) J. Sun, J. Song, Y. Zhao and 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.