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主讲课程:量子化学导论(员工必修课)
研究领域和兴趣:
1. 密度泛函理论及相关计算方法
2. 大体系的理论计算方法
3. 含重元素化合物的理论研究:相对论效应的化学效果
4. 镧系化合物的电子结构与稳定性规律
代表性论文和专著:
- Wenjian Liu, Lemin Li, Gongyi Hong, Dadi Dai, M. Dolg. The Beijing 4-Component Density Functional Theory Program Package (BDF) and Its Application to EuO, EuS, YbO and YbS. Theoret. Chem. Account, 96, 75-83(1997).
- Gongyi Hong, Xianjie Lin, Lemin Li, Guangxian Xu. Linkage Isomerism and Relativistic Effect in Interaction of Lanthanoid and Carbon Monoxide. J. Phys. Chem. A, 101(49),9314(1997).
- Dadi Dai, Lemin Li, Jingqing Ren, M.-H. Whangbo. Description of Ligand Field Splitting in Terms of Density Functional Theory. Calculations of the Split Levels of the 2F5/2 and 2F7/2 Subterms in CeO and CeF under the Weak Field Coupling Scheme. J. Chem. Phys., 108(9), 3479-3488(1998).
- Jingqing Ren, M.-H. Whangbo, Dadi Dai, Lemin Li. Description of Ligand Field Splitting in Terms of Density Functional Theory. Split Levels of the Lowest Lying Subterms of the 4fn-6s2 (n=3-14) Configurations in Lanthanide Monofluorides LnF (Ln=Pr-Yb). J. Chem. Phys., 108(20), 8479(1998).
- Hai-gang Lu, Lemin Li. Density Functional Study on Zero-valent Lanthanide Bis(arene)-sandwich Complexes. Theoret. Chem. Acc., 102, 121-126(1999).
- Fan Wang, Gong-yi Hong, Le-min Li. A Simplified Scheme for Relativistic Density Functional Computations in the Zero-Order Regular Approximation. Chem. Phys. Letters, 316, 318-323(2000).
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