一、发表的主要科研论文: [1] Wei Xu, Wen-Xin Ji, Yi-Xiang Qiu, W.H.E. Schwarz, Shu-Guang Wang*. On structure and bonding of lanthanoid trifluorides LnF3 (Ln = La to Lu)[J]. Phys. Chem. Chem. Phys., 2013, 15(20) : 7839-7847. [2] Wei Xu, Wen-Xin Ji, Shu-Guang Wang*, The electronic configurations of LnX (Ln = La–Eu, X = O, S, Se, Te): A FON-DFT investigation[J], Comput. Theor. Chem., 2015, 1068: 81-87 [3] Wei Xu, Wen-Xin Ji, Yi Xiao, Shu-Guang Wang*, Stable structures of LnSi6- and LnSi6 clusters (Ln = Pr, Eu, Gd, Tb, Yb), C2v or C5v? Explanation of photoelectron spectra[J], Comput. Theor. Chem., 2015, 1070, 1-8. [4] Wei Xu, Hongjun Fan*, Kinetics of reaction RH+O2=R+HO2 (RH=normal C1–C14 alkanes): A DFT investigation[J], Fuel, 2018, 234, 1165-1172. [5] Wei Xu, Hongjun Fan*, A DFT study on recombination of alkyl radicals to C2-C17 normal alkanes & branched C8 alkanes and corresponding C-C bond pyrolysis reaction.[J], Mol. Phys., Published online at 02 June 2020. |