Method and algorithm of obtaining the molecular intrinsic characteristic contours (MICCs) of organic molecules. - Zhong-Zhi Yang; Li-Dong Gong; Dong-Xia Zhao; Ming-Bo Zhang (J. Comput. Chem., 2005)

Investigation of the molecular surface area and volume: Defined and calculated by the molecular face theory. - Li-Dong Gong; Zhong-Zhi Yang (J. Comput. Chem., 2010)

Reaction mechanism of NO with hydrolysates of NAMI-A: an MD simulation by combining the QM/MM(ABEEM) with the MD-FEP method. - Hui Li; Di Wang; Xin Zhao; Li-Nan Lu; Cui Liu; Li-Dong Gong; Dong-Xia Zhao; Zhong-Zhi Yang (J. Comput. Chem., 2019)