Institute of High Performance Computing


People: Vibrant & Dynamic Culture



Material Science & Engineering (MSE)

Dr. YE Jun

Dr. YE Jun

Research Interests:

  • Electron/hole/exciton-phonon interaction and quasi-particle dynamics/transport in organic semiconductors.
  • Theoretical and computational non-linear optical spectroscopy.
  • Excitonic energy transfer.
  • Self-assembly supramolecular structures and physical chemistry at interfaces.
  • First-principle calculations.
  • Quantum chemistry.
  • Molecular mechanics and molecular dynamics.
  • Computer simulation of polymeric materials.
  • Force-field development for organic (small molecule/polymeric) materials.


  • Ph.D., Materials Science and Engineering, Nanyang Technological University, Singapore, 2012
  • B.Sc., Materials Physics, Central South University, China, 2007

Published Journals/ Articles:


    • Kewei Sun, Jun Ye, and Yang Zhao, Path induced coherent energy transfer in light-harvesting complexes in purple bacteria, Journal of Chemical Physics, 141, 124103 (2014).
    • Junkuo Gao, Wu-Jun Shi, Jun Ye, Xiaoqing Wang, Hajime Hirao and Yang Zhao, QM/MM Modeling of Environmental Effects on Electronic Transitions of the FMO Complex, Journal of Physical Chemistry B, 117, 3488, (2013).
    • Hui Jiang, Keke K. Zhang, Jun Ye, Fengxia Wei, Xiaodong Chen, Yang Zhao, Laurie E. McNeil, and Christian Kloc, Atomically-Flat, Large-Sized, Two-Dimensional Organic Nanocrystals, Small, 9, 990, (Inside Front Cover, 2013).
    • Yang Zhao, Bin Luo, Yuyu Zhang and Jun Ye, Dynamics of a Holstein polaron with off-diagonal coupling, Journal of Chemical Physics, 137, 084113, (2012).
    • Jun Ye, Kewei Sun, Yang Zhao, Yunjin Yu, Chee Kong Lee, and Jianshu Cao, Excitonic energy transfer in light-harvesting complexes in purple bacteria, Journal of Chemical Physics, 136, 245104, (2012).
    • Jun Ye, Dongmeng Chen, and Yang Zhao, Off-diagonal carrier-phonon coupling and polaron transport, Journal of Physics: Conference Series, 338, 012018 (2012). IOP conference proceedings on "Advanced many-body and statistical methods in mesoscopic systems"
    • Dongmeng Chen, Jun Ye, Haijun Zhang and Yang Zhao,On the Munn-Silbey approach to polaron transport with off-diagonal coupling and temperature-dependent canonical transformations, Journal of Physical Chemistry B: Shaul Mukamel Festschrift, 115, 5312 (Invited Paper, 2011).
    • Liap Tat Su, Jun Ye, Jun Guo, Siva Krishna Karuturi, Lijun Liu, Alfred Tok Iing Yoong and Yang Zhao, High index, reactive facet-controlled synthesis of one-dimensional single crystalline rare earth hydroxide nanobelts, CrystEngComm 13, 5367 (2011).
    • Zhongcheng Mu, Qi Shao, Jun Ye, Zebing Zeng, Huey Hoong Hng, Yang Zhao, Jishan Wu, and Xiaodong Chen, Effect of Intermolecular Dipole-Dipole Interactions on Interfacial Supramolecular Structures of C3-Symmetric Hexa-peri-hexabenzocoronene Derivatives, Langumir, 27, 1314 (Supramolecular Chemistry at Interfaces special issue, 2011).
    • Junling Song, Zongyou Yin, Zijiang Yang, P Amaladass, Shixin Wu, Jun Ye, Yang Zhao, Wei-Qiao Deng, Hua Zhang, and Xue-Wei Liu, Enhancement of Photogenerated-Electron Transport in Dye-Sensitized Solar Cells with Introduction of Reduced Graphene Oxide-TiO2 Junction, Chemistry - A European Journal 17, 10832 (2011).
    • Bin Luo, Jun Ye, and Yang Zhao,Variational Study of PolaronDynamics with the Davydov Ansatze, physica status solidi (c), 8, 70 (2010). Special Issue : 9th International Converence on Excitonic and Photonic Processes in Condensed and Nano Materials (EXCON"10)
    • Prathamesh M Shenai, Jun Ye and Yang Zhao, Sustained smooth dynamics in short sleeved nanobearings based on double walled carbon nanotubes, Nanotechnology, 21, 495303 (2010).
    • Chen Rui, Tay Yee, Ye Jun, Zhao Yang, Xing Guo Zhong, Wu Tom, Sun Handong, Investigation of Structured Green Band Emission and Electron-Phonon Interactions in Vertically Aligned ZnO Nanowires, Journal of Physical Chemistry C, 114, 17889 (2010).
    • Bin Luo, Jun Ye, Chengbo Guan and Yang Zhao, Validity of time-dependent trial states for the Holstein polaron, Physical Chemistry Chemical Physics, 12, 15073 (2010).
    • Qingmei Liu, Jun Ye and Yang Zhao, Vibronic spectra of molecular crystals by dynamical mean field theory, Physical Chemistry Chemical Physics, 12, 6045-6053 (2010).
    • Y. Y. Tay, T. T. Tan, F. Boey, M. H. Liang, J. Ye, Y. Zhao, T. Norby and S. Li, Correlation between the characteristic green emissions and specific defects of ZnO, Physical Chemistry Chemical Physics,12, 2373-2379 (2010).
    • Jun Ye, Andrew C. Grimsdale, and Yang Zhao, Analyzing the Optical Properties of a Conjugated Polymer by the Multi-Mode Brownian Oscillator Model, Journal of Physical Chemistry A, 114,504-508 (2010).
    • Fuming Chen, Jun Ye, Ming Yong, Yang Zhao, Lay Poh Tan, Yuan Chen, Mary Chan-Park, and Lain-Jong Li, Species-Dependent Energy Transfer of Surfactant-Dispersed Semiconducting Single-Walled Carbon Nanotubes, Journal of Physical Chemistry C, 113, 20061–20065 (2009).
    • Jun Ye, Yang Zhao, Nathaniel Ng, and Jianshu Cao, Width of Phonon Sidebands in the Brownian Oscillator Model, Journal of Physical Chemistry B, 113, 5897 (2009).
    • X.C. Dong, Y.M. Shi, Yang Zhao, D.M. Chen, J. Ye, Y.G. Yao, F. Gao, Z.H. Ni, Y. Ting, Zexiang Shen, Peng Chen, and Lance Li, Symmetry Breaking of Graphene Monolayers by Molecular Decoration, Physical Review Letters, 102, 135501 (2009).

This page is last updated at: 21-NOV-2014