Shujuan Li


Ph. D. student (2011-2019)

Department of Mathematics and Computer Science &
Department of Biology, Chemistry and Pharmacy

Freie Universität Berlin

ORCID: 0000-0001-9960-5058

Research interests

  • Replica-exchange molecular dynamics simulations of quasi-1D and 2D water

  • Multiscale modeling of water structure and dynamics inside carbon nano-confinement

  • First-principle-studies of the electronic structure of fullerenes and clusterfullerenes


  • Titanium/Yttrium mixed metal nitride clusterfullerene TiY2N@C80:
    Synthesis, isolation, and effect of the group III metal

    Chuanbao Chen, Fupin Liu, Shujuan Li, Nan Wang, Alexey A. Popov, Mingzhi Jiao, Tao Wei, Qunxiang Li, Lothar Dunsch, and Shangfeng Yang
    Inorg. Chem. 51, 3039 (2012)

  • First principles study on the electronic structures of a novel titanium yttrium mixed-metal nitride clusterfullerene: A DFT study
    Shujuan Li, Shulai Lei, Jing Huang, and Qunxiang Li
    Chin. J. Chem. Phys. 24, 439 (2011)

  • Molecular Dynamics Simulations of Proton-Ordered Water Confined in Low-Diameter Carbon Nano-Tubes
    Shujuan Li and Burkhard Schmidt
    Phys. Chem. Chem. Phys. 17 (11), 7303-7316 (2015)

  • Curvature-Dependent Adsorption of Water Inside and Outside Armchair Carbon Nanotubes
    Shulai Lei, Beate Paulus, Shujuan Li, and Burkhard Schmidt
    J. Comp. Chem. 37 (14), 1313-1320 (2016)

  • Replica Exchange MD simulations of Two-Dimensional Water in Graphene Nanocapillaries Simulated with Different Force Fields: Rhombic Versus Square Structures, Proton Ordering, and Phase Transitions
    Shujuan Li and Burkhard Schmidt
    Phys. Chem. Chem. Phys. 21 (32), 17640-17654 (2019)

Shujuan Li