The relationship between adsorption energies of methyl on metals and the metallic electronic properties: A first-principles DFT study. - Gui-Chang Wang; Jun Li; Xiu-Fang Xu; Rui-Fang Li; Junji Nakamura (J. Comput. Chem., 2005)

Selective oxidation of styrene on an oxygen-adsorbed Au(111): A density functional theory study. - Li-Qin Xue; Xian-Yong Pang; Gui-Chang Wang (J. Comput. Chem., 2009)

Reaction mechanism of methanol decomposition on Pt-based model catalysts: A theoretical study. - Cui-Yu Niu; Jiao Jiao; Bin Xing; Gui-Chang Wang; Xian-He Bu (J. Comput. Chem., 2010)

Selective oxidation of styrene on an oxygen-adsorbed Cu(111): A comparison with Au(111). - Xian-Yong Pang; Bin Xing; Li-Qin Xue; Gui-Chang Wang (J. Comput. Chem., 2010)

Mechanisms of CH4 activation over oxygen-preadsorbed transition metals by ReaxFF and AIMD simulations. - Jie Wang; Gui-Chang Wang (J. Comput. Chem., 2024)