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研究领域

1、粗粒化力场的开发与应用 2、凝聚相多尺度分子模拟研究

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Fenglei Cao, Wei Ren, Yu-Meng Ji and Cunyuan Zhao*. "The structural and electronic properties of amine-functionalized boron nitride nanotubes via ammonia plasmas: a density functional theory study", Nanotechnology, 2009, 20, 145703-7. Fenglei Cao, Wei Ren, Xianyan Xu, Yue-Meng Ji and Cunyuan Zhao*. "Boron nitride nanotubes functionalized by a series of carbenes", Phys. Chem. Chem. Phys., 2009, 11, 6256-6262. Fenglei Cao, X Xu, Wei Ren and Cunyuan Z*. "Theoretical Study of O2 Molecular Adsorption and Dissociation on Silicon Carbide Nanotubes", J. Phys. Chem. C, 2010, 114, 970–976. Fenglei Cao, Wei Ren, Xianya. Xu,, Ye-Xiang Tong and Cunyuan Zhao*. "The structural, energetic and electronic properties of doped carbon nanotubes by encapsulation of MCp2 (M = Fe, Co, Ni): A theoretical investigation", Chem. Phys. Lett., 2011, 512, 81-86. Fenglei Cao, Huai Sun*. "Theoretical Study on the Possibility of Using Silicon Carbide Nanotubes as Dehydrogenation Catalysts for Ammonia–Borane ", RSC Advances, 2012, 2, 7561-7568.

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