Shujuan Li
Position
Ph. D. student (2011-2019)
Department of Mathematics and Computer Science &
Department of Biology, Chemistry and Pharmacy
Freie Universität Berlin
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)
