主持完成湖南省“九五”、“十五”、“十一五”《有机化学》和“十二五”《化学》重点学科建设工作。先后主持国家自然科学基金6项(1项在研)、国家科技攻关子课题1项、省部级项目10余项。
提出基团极化效应参数PEIX、拓扑立体效应指数TSEI及激发态取代基参数 概念和计算方法;创立有机化学中的拓扑量子方法;提出有机同秩物新概念体系。
在“J Phys Chem B”、“Org Lett”、“J Phys Org Chem”、“中国科学：化学”等期刊发表论文210多篇，被SCI收录100多篇;论文被“Chem Rev”、“J Am Chem Soc”等SCI期刊引用1300多次。
由科学出版社出版专著2部(《有机化学中的取代基效应》、《有机化学中的拓扑量子方法》)， 获教育部、湖南省自然科学奖二等奖共2项，湖南省科技进步奖2项，湖南省教学成果奖3项。
1.纳米银-二芳基希夫碱超分子体系中紫外和荧光谱的取代基效应(编号：21672058)，65万元，2017.01-2020.12.
2.含极性(C=N)键的共轭链对取代基电子效应影响规律研究(编号：21272063)，80万元，2013.01-2016.12.
3.有机同秩物概念体系的构建及单官能团链状有机同秩物性能变化规律研究(编号：21072053)，36万元, 2011.01-2013.12.
4.4,4'-二取代二苯乙烯分子中取代基相互作用规律研究(编号：20772028)，30万元，2008.01-2010.12.
5.电负性均衡的拓扑量子方法研究(编号：20472019)，25万元，2005.01-2007.12.
6.化学键性能的拓扑量子方法研究(编号：20172043)，20万元，2002.01-2004.12.
[1]Hua Yuan, Chenzhong Cao*, A substructure-based topological quantum chemistry approach for the estimation of the ultraviolet absorption energy of some substituted linear conjugated compounds, Comput. Theor. Chem. 2016, 1096, 66-73.
[2]Linyan Wang, Chaotun Cao, Chenzhong Cao*, Effect of substituent on the UV–Vis spectra: an extension from disubstituted to multisubstituted benzylideneanilines, J. Phys. Org. Chem. 2016, 29, 299–304.
[3]Hua Yuan*, Hongli Ou, Chenzhong Cao*, The application of a new approach based on organic homo-rank compounds and homologous compounds to the structure–property relationship study of monosubstituted alkanes, J. Phys. Org. Chem. 2016, 29, 42–58.
[4]Chao-Tun Cao, Yakun Bi and Chenzhong Cao*, Effects of single bond-ion and single bond-diradical form on the stretching vibration of C=N bridging bond in 4,4’-disubstituted benzylidene anilines, Spectrochim. Acta A 2016, 163, 96–101.
[5]Qingqing Luo, Chao-Tun Cao, Zhongzhong Cao, Chenzhong Cao*, Influence of the side-group at C=N bridging bond of bis-aryl Schiff bases on the wavelength of absorption maximum of ultraviolet absorption spectra, J. Phys. Org. Chem. 2016, 29 (8),406-413.
[6]Linyan Wang, Chaotun Cao and Chenzhong Cao*, Comparison of the substituent effects on the 13C NMR with the 1H NMR chemical shifts of CH=N in substituted benzylideneanilines, Magn. Reson. Chem. 2015, 53, 520-525.
[7]Zhongzhong Cao, Chaotun Cao and Chenzhong Cao*, Comparison of the 13C (C=N) chemical shifts of substituted N-(phenyl-ethylene)-anilines and substituted N-(benzylidene)-anilines, J. Phys. Org. Chem. 2015, 28 564-569.
[8]Linyan Wang, Chaotun Cao, Chenzhong Cao*, An attempt of molecular design and synthesis of 3,4’/4,3’-disubstituted benzylideneanilines with specified UV-Vis absorption maximum wavelength, J. Phys. Org. Chem. 2014, 27, 818-822.
[9]Zhengjun Fang, Chenzhong Cao*, Jianfang Chen, Xingchen Deng, An extending evidence of molecular conformation on spectroscopic properties of symmetrical bis-Schiff bases, J. Mol. Struct. 2014,1063, 307-312.
[10]Chenzhong Cao*, Yun Zhu, Guanfan Chen, Effect of substituents and conjugated chain length on the UV spectra of α,ω-di-substituted phenyl polyenes, J. Phys. Org. Chem. 2013, 26, 834–839.
[11]CAO ChenZhong*, WU YaXin, Recent progress in quantifying substituent effects, SCIENCE CHINA Chemistry, 2013, 56, 883-910.
[12]Zaichun Zhou,* Qiuhua Liu, Ziqiang Yan, Ge Long, Xi Zhang, Chenzhong Cao,* and Rongqing Jiang, Conversion of Electron Configuration of Iron Ion through Core Contraction of Porphyrin: Implications for HemeDistortion, Org. Lett. 2013, 15(3), 606-609.
[13]Chenzhong Cao*, Zhengjun Fang, Substituent effects on the UV spectra of extended benzylidene anilines p-X-PhCH=NPhCH=CHPh-p-Y, Spectrochim. Acta A 2013, 111, 62–67.
[14]Chenzhong Cao*, Bin Sheng and Guanfan Chen, Determining the excited-state substituent constants of meta-substituent from 3,4'-disubstituted stilbenes, J. Phys. Org. Chem. 2012, 25, 1315–1320.
[15]Guanfan Chen, Chenzhong Cao*, Bingtao Lu, Bin Sheng, The substituent effect on the UV energy of 4,4′-disubstituted benzylideneanilines, J. Phys. Org. Chem. 2012, 25, 327-333.
[16]CAO ChenZhong*, CHEN GuanFan and WU YaXin, Effects of substituent and solvent on the UV absorption energy of 4,4'-disubstituted stilbenes, Sci China Ser B-Chem, 2011, 54(11), 1735–1744.
[17]Chenzhong Cao*, Bingtao Lu, Guanfan Chen, Investigation of the Substituent Specific Cross-Interaction Effects on 13C NMR of the C=N Bridging group in substituted Benzylidene Anilines, J. Phys. Org. Chem. 2011, 24, 335–341.
[18]Yinchun Jiao, Chenzhong Cao*, and Zaichun Zhou，Direct Synthesis of anti-1,3-Diols through Nonclassical Reaction of Aryl Grignard Reagents with Isopropenyl Acetate, Org. Lett. 2011, 13(2), 180-183.
[19]Guanfan Chen, Chenzhong Cao*, Substituent effect on the UV spectra of p-disubstituted compounds XPh(CH=CHPh)nY (n = 0, 1, 2), J. Phys. Org. Chem. 2010, 23, 776-782.
[20]Zaichun Zhou, Chenzhong Cao*, Qiuhua Liu, Rongqing Jiang, Hybrid Orbital Deformation (HOD) Effect and Spectral Red-Shift Property of Nonplanar porphyrin, Org. Lett. 2010, 12(8), 1780-1783.
[21]Cao ChenZhong, Influence of steric and intramolecular inductive effects on the variable trends in R-X(R=Alkyl) bond dissociation energy, Sci China Ser B-Chem, 2009, 52, 943-951.
[22]Zaichun Zhou, Chenzhong Cao*, Zhiqing Yin, and Qiuhua Liu, Bis(zinc porphyrin) Bridged by Benzo Orthocarbonates as a Conformational Switch under Regulation of DABCO and a Cu+ Ion, Org. Lett., 2009, 11(8), 1781-1784.
[23]Chenzhong Cao*, Guanfan Chen, Zhiqing Yin Excited-state substituent constants from substituted benzenes, J. Phys. Org. Chem. 2008, 21(9), 808-815.
[24]Chenzhong Cao*, Shuo Gao, Two Dominant Factors Influencing the Impact Sensitivities of Nitrobenzenes and Saturated Nitro Compounds, J. Phys. Chem. B 2007, 111(43), 12399-12402.
1.有机化学极化与立体屏蔽效应及多要素分子结构特征参数的研究，湖南省自然科学二等奖，2013年。
2.烷基极化效应及有机物电离能的定量研究, 湖南省科学技术进步三等奖，2001年。
