以下为句子列表：
英文: Research Interest: Surface science; Kikuchi electron holography; Electron multiple-scattering techinques; Molecular dynamical simulations; Ab initio total energy calculations; Self-diffusion on metal surfaces; Dissociative adsorption of H2 on metal surfac
中文: 研究兴趣:表面科学，电子全像术，电子多重散射分析理论技术，分子动力学模拟，第一原则总能量计算，表面原子动态学，氢分子的解离吸附。
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英文: The asymmetric reduction mechanism of p-methylcyclohexanone by sodium borohydride was investigated with ab initio calculations.
中文: 用从头计算方法对硼氢化钠不对称还原对甲基环己酮的机理进行了研究。
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英文: Theoretical investigations were performed to explore the electronic structure and optical properties of fluorescein using ZINDO, ab initio and DFT methods.
中文: 用ZINDO、从头算和密度泛函理论方法研究荧光素及其衍生物的电子结构和光谱性质。
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英文: The Study of the Reaction Mechanism of Bromination of Aqueous Acetone Solution(Ⅰ)——ab initio Calculation for the Reactive Intermediate of the Reaction
中文: 丙酮溴化反应机理的研究(Ⅰ) 从头计算法研究反应中间体
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