1) Theoretical study on Combustion Kinetics of Hydrocarbon Fuels?xml:namespace>
(1) Accurate calculation of thermodynamic parameters for species in combustion of hydrocarbons; (2) Accurate calculation of kinetic parameters for some important elementary reactions in combustion of hydrocarbons; (3) Database construction for combustion of hydrocarbon fuels；4）Construction and validation of core mechanisms for the pyrolysis and combustion of hydrocarbon fuels.
2) Computer-aided Drug Design and Bioinformatics
(1) Construction of molecular descriptors；(2) Features for Protein Sequences; (3) Application of machine learning methods to the prediction of the bioactivity of compounds; (4) Prediction of the interaction of proteins and ligands using chemogenomics methods 。
Selected Publications during the last three years:
(1). Bi-Yao Wang, Ze-Rong Li*, Ning-Xin Tan, Qian Yao, and Xiang-Yuan Li. . Interpretation and Application of
(2). Han-Bing Rao, Yan-Ying Wang, Xian-Yin Zeng, Ying Xue, Ze-Rong Li*, Theoretical study on the aminolysis of p-substituted phenyl acetates with dimeric ammonia in vacuo and acetonitrile, Computational and Theoretical Chemistry, 2013, 08, 8.
(3) Ju He, Guobing Yang, Hanbing Rao, Zerong Li* , Xianping Ding, Yuzong Chen. Prediction of human major histocompatibility complex class II binding peptides by continuous kernel discrimination method, Artificial Intelligence in Medicine, 2012, 55, 107.
(4). Shaozhuan Xiong , Jun Li , Jingbo Wang, Zerong Li*, Xiangyuan Li*. Kinetic study of the formation of triphenylene from the condensation of C12H10 + C6H5. Computational and Theoretical Chemistr .2012, 985,1.
(5). Chun-Ming Gong, Ze-Rong Li*, and Xiang-Yuan Li*. Theoretical Kinetic Study of Thermal Decomposition of Cyclohexane. Energy & Fuel, 2012, 26, 2811
(6). Hanbing Rao,Yanying Wang, Xianyin Zeng , Xianxiang Wang, Yong Liu, Jiajian Yin , Hua He, Feng Zhu, Zerong Li*. In silico identification of human pregnane X receptor activators from molecular descriptors by machine learning approaches. Chemometrics and Intelligent Laboratory Systems, 2012,118,271.
(7) Hanbing Rao, Xianyin Zeng, Yanying Wang, Hua He, Feng Zhu, Zerong Li* and Yuzong Chen. Identification of DNA adduct formation of small molecules by molecular descriptors and machine learning methods. Molecular Simulation, 2012, 38,259.
(8) HB Rao, F Zhu, G.B.Yang, ZR Li*，and YZ Chen. Update of PROFEAT: a web server for computing structural and physicochemical features of proteins and peptides from amino acid sequence. Nucleic Acids Research, 2011, 39, w385-w390.
(9) Han-Bing Rao, Xian-Yin Zeng, Hua He, and Ze-Rong Li*. Theoretical Investigations on Removal Reactions of Ethenol by H Atom, J. Phy. Chem. A，2011, 115，1602.
(10) Cun-Xi Liu, Hai-Xia Wang, Ze-Rong Li*,Han-Bing Rao, Chong-Wen Zhou, Xiang-Yuan Li. Accurate Prediction of Enthalpies of Formation for a Large Set of Organic compounds. J Comput Chem, 2010,31，2585.
(11) HANBING RAO, Zerong LI*, et.al. Identification of Small Molecule Aggregators From Large Compound Libraries by Support Vector Machines . J. Comput. Chem. 2010,31,752.
(12) Ning-Xin Tan, Ping Li, Han-Bing Rao, ZeRong Li*, Xiang-Yuan Li. Prediction of the acute toxicity of chemical compounds to the fathead minnow by machine learning approaches. Chemometr Intell Lab，2010,100,66.