研究领域
（1）计算材料化学；
（2）碳材料物理与化学；
（3）超分子化学与超分子催化。
近期论文
Guo-Yong Fang*, Li-Na Xu, Yan-Qiang Cao, Lai-Guo Wang, Di Wu, and Ai-Dong Li*, Self-Catalysis by Aminosilanes and Strong Surface Oxidation by O2 Plasma in Plasma-Enhanced Atomic Layer Deposition of High-Quality SiO2, Chem. Commun., 2015, 51, 1341-1344.
Lina Xu, Shugui Hua and Shuhua Li*, Insight into the Reaction between a Primary Amine and a Cavitand with an Introverted Aldehyde Group: An Enzyme-like Mechanism, Chem. Commun, 2013., 49, 1542-1544.
Lina Xu, Weijie Hua, Shugui Hua, Jun Li and Shuhua Li*, Mechanistic Insight on the Diels?Alder Reaction Catalyzed by a Self-Assembled Molecular Capsule, J. Org. Chem., 2013, 78, 3577-3582.
Shugui Hua, Lina Xu, Wei Li and Shuhua Li*, Cooperativity in Long α- and 310-Helical Polyalanines: both Electrostatic and van der Waals Interactions Are Essential, J. Phys. Chem. B, 2011, 115, 11462-11469.
Weijie Hua, Lina Xu, Yi Luo and Shuhua Li*, Understanding the Influence of Guest–Host Interactions on the Conformation of Short Peptides in a Hydrophobic Cavity: A Computational Study, ChemPhysChem, 2011, 12, 1325-1333.