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[71] gaojun , liuchengbu , zhangdongju and 靖亚茹. Theoretical Insight into the Conversion Mechanism of Glucose to Fructose Catalyzed by CrCl2 in Im.... JOURNAL OF PHYSICAL CHEMISTRY B, 121, 2171, 2017.
[72] gaojun , liuchengbu , Changfeng Fang and 赵会. Spin-state energies of heme-related models from spin-flip TDDFT calculations. Phys. Chem. Chem. Phys., 18, 29486, 2016.
[73] gaojun , liuchengbu , zhangdongju and 董萌萌. DFT Study on the Formation Mechanism of Normal and Abnormal N-Heterocyclic Carbene-Carbon Dioxide.... JOURNAL OF PHYSICAL CHEMISTRY B, 121, 10276, 2017.
[74] liuchengbu and zhurongxiu. Theoretical study on the origin of enantioselectivity in the primary amine–Br？nsted acid cataly.... Tetrahedron: Asymmetry, 2013.
[75] yuanshiling and liuchengbu. Mesoscopic. simulation on the interaction between polymer PVP and surfactant AOT. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHIN, 24, 1048, 2003.
[76] zhurongxiu and liuchengbu. Theoretical study on the enantioselective alpha-amination reaction of 1,3-dicarbonyl compounds ca.... TETRAHEDRON-ASYMMETRY, 18, 1655, 2007.
[77] gaojun , liuchengbu , liuyongjun , zhangdongju and 高军. The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM study. Organic & Biomolecular Chemistry, 10, 1014, 2012.
[78] zhurongxiu and liuchengbu. Theoretical study on the ring-opening polymerization of D-lactide catalyzed by bifunctional thiou.... Acta Chimica Sinica, 66, 885, 2008.
[79] zhangdongju , Jianqiang Liu and liuchengbu. A New Family of Heterofullerenes: Stoichiometric TiO2 Nanoclusters. JOURNAL OF PHYSICAL CHEMISTRY C, 113, 21, 2009.
[80] liugang , yuanshiling , Zhang Heng , liuchengbu and 刘刚. Monte Carlo模拟研究有机分子的模板诱导定位沉积. 中国科学：化学, 45, 1271, 2015.

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