Shujuan Li

Position

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

Publications

• 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)