o "Geometry optimizations and vibrational spectra of large molecules from a generalized energy-based fragmentation approach." Weijie Hua, Tao Fang, Wei Li, Jian-Guo Yu, Shuhua Li, J. Phys. Chem. A, 112, 10864, 2008.
o "X-ray Absorption Spectra of graphenes from first-principles simulations." Weijie Hua, Bin Gao, Shuhua Li, Hans Ågren, and Yi Luo, Phys. Rev. B, 82, 155433, 2010.
o "A systematic study of soft-X-ray spectra of poly(dG).poly(dC) and poly(dA).poly(dT) DNA duplexes." Weijie Hua, Hiroyuki Yamane, Bin Gao, Jun Jiang, Shuhua Li, Hiroyuki S. Kato, Maki Kawai, Takaki Hatsui, Yi Luo, Nobuhiro Kosugi, and Hans Ågren, J. Phys. Chem. B, 114, 7016, 2010.
o "Refinement of DNA Structures through NEXAFS Analysis: Applications on Guanine and Cytosine Nucleobases, Nucleosides and Nucleotides" Weijie Hua, Bin Gao, Shuhua Li, Hans Ågren, and Yi Luo, J. Phys. Chem. B, 114, 13214, 2010.
o "Understanding the Influence of Guest-Host Interactions on the Conformation of Short Peptides in a Hydrophobic Cavity: A Computational Study." Weijie Hua, Lina Xu, Yi Luo, Shuhua Li, ChemPhysChem, 12, 1325, 2011.
Book chapter
o "The energy-based fragmentation approach for computing total energies, structures, and molecular properties of large systems at the ab initio levels"
in Jeffrey R. Reimers(ed.), Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology, Wei Li, Weijie Hua, Tao Fang, Shuhua Li, John Wiley & Sons, Inc., 2011, pp. 182-210.
