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
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.