研究领域
固体燃料清洁转化技术和机动车尾气中氮氧化物净化技术
1.固体燃料清洁转化技术研究:主要是二氧化碳捕集的研究与技术开发。
2.机动车尾气中氮氧化物净化技术。
3.抗肿瘤药物设计的计算机模拟技术。
4.锂-硫电池的计算机模拟技术。
5.持久性污染物的计算机模拟技术。
近期论文
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Huizhi Lv, Hongwei Gao*, Yue Yang, Lekun Liu,Density functional theory (DFT)investigation on the structure and electronic properties of the cubic perovskite PbTiO3,Applied Catalysis A: General , 2011, 404: 54–58.
Hongwei Gao* , Xiujuan Wei, Xuting Liu, Tingxia Yan, Comparison of different theory models and basis sets in the calculations of structures and 13C NMR spectra of [Pt(en)(CBDCA-O, O’)], an analogue of the antitumour drug carboplatin, J. Phys. Chem. B, 2010,114 (11): 4056–4062.
Hongwei Gao*, Tingxia Yan, Yunbo Yu, Hong He,DFT and DRIFTS studies on the adsorption of acetate on the Ag/Al2O3 catalyst,J. Phys. Chem. C, 2008, 112 (17): 6933-6938.
Hongwei Gao, Hong He*, Yunbo Yu, and Qingcai Feng, Density functional theory (DFT) and DRIFTS investigations of the formation and adsorption of enolic species on Ag/Al2O3 surface, J. Phys. Chem. B, 2005, 109(27): 13291-13295.