理论与计算化学 Theoretical and Computational Chemistry
梁万珍课题组: 电子结构理论、光谱及动力学

WanZhen Liang—Electronic Structure Theory, Electronic spectroscopy and Dynamics

Selected Publications

  1. Charge transfer in organic molecules for solar cells: theoretical perspective
    Y. Zhao* and W. Z. Liang*, Chem. Soc. Rev. 41, 1075 (2012)
  2. Plasmon Resonance of Isolated Gold Hollow Nanoparticles and Nanoparticle Pairs: Insights from Electronic Structure Calculations
    H. Ma, F. Gao and W. Z. Liang*, J. Phys. Chem. C 116, 1755 (2012).
  3. Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance
    J. Liu and W. Z. Liang*, J. Chem. Phys. 135, 18411 (2011).
  4. Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory
    J. Liu and W.Z. Liang*, J. Chem. Phys. 134, 044114 (2011)
  5. Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation
    J. Liu and W. Z. Liang*, J. Chem. Phys. 135, 014113 (2011).
  6. Vibronic Spectra of Perylene Bisimide Oligomers: Effects of Intermolecular Charge-Transfer Excitation and Conformational Flexibility
    F. Gao, Y. Zhao and W. Z. Liang*, J. Phys. Chem. B 115, 2699 (2011).
  7. Identification of the mechanism of enhanced exciton interaction in rigidly linked naphthalene dimers
    J. Song, F. Gao and W. Z. Liang*, Phys. Chem. Chem. Phys. 40, 13070 (2010).
  8. 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).
  9. 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*, J. Phys. Chem. B 113, 14581 (2009).
  10. Vibrationally Resolved Absorption and Emission Spectra of Rubrene Multichromophores: Temperature and Aggregation Effects
    F. Gao, W. Z. Liang* and Y. Zhao, J. Phys. Chem. B 113, 12847 (2009)
  11. 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 (2008)
  12. Real-time propagation of the reduced one-electron density matrix in atom-centered Gaussian orbitals: Application to absorption spectra of silicon clusters
    J. Sun, J. Song, W. Z. Liang*,J. Chem. Phys. 127, 234107(2007).



梁万珍 教授、博士生导师

 
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)

中科院“百人计划”(2004)

全国“三八红旗手”(2006)

“百人计划入选者”终期考核优秀奖(2008)

闽江特聘教授(2012)

电话:(0592)2184300
传真:(0592)2184300
电子邮箱:liangwz@xmu.edu.cn
办公室:卢嘉锡楼242

研究兴趣:

  1. 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;
  2. 功能材料构-效关系、电子光谱与动力学;
  3. 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。
 




WanZhen Liang Professor

 
PhD: (2001), Hong Kong University
Postdoc: (2001-2003), University of California at Berkeley

Research Interests: Theoretical and Computational Chemistry

  1. Attacking the bottleneck of electronic structure calculations by the development and application of fast novel theories and algorithms
  2. Electronic spectroscopy and dynamics of functional materials
  3. Intermolecular interactions and the photo-induced charge and energy-transfer processes in aggregates.