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)

An estimation method of binding free energy in terms of ABEEMsigmapi/MM and continuum electrostatics fused into LIE method. - Shu-Ling Chen; Dong-Xia Zhao; Zhong-Zhi Yang (J. Comput. Chem., 2011)

Direct evaluation of individual hydrogen bond energy in situ in intra- and intermolecular multiple hydrogen bonds system. - Cui Liu; Dong-Xia Zhao; Zhong-Zhi Yang (J. Comput. Chem., 2012)

On the stabilization of an irrigation channel with a cascade of 2 pools: A linearized case. - Dong-Xia Zhao; Jun-Min Wang (ASCC, 2013)

Valence state parameters of all transition metal atoms in metalloproteins - development of ABEEMσπ fluctuating charge force field. - Zhong-Zhi Yang; Jian-Jiang Wang; Dong-Xia Zhao (J. Comput. Chem., 2014)

Investigation of the distinction between van der Waals interaction and chemical bonding based on the PAEM-MO diagram. - Dong-Xia Zhao; Zhong-Zhi Yang (J. Comput. Chem., 2014)

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)