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- 杨一莹. 金催化炔基苯并二？？英环化合成8-羟基 异香豆素的理论研究. 高 等 学 校 化 学 学 报, 2025.
- 许吉宏. DFT computational insight into Pd(0)-catalyzed oxidative cross-coupling of 1,2-allenyl ketones and aryl boronic acids: Pd(II)-carbenoid intermediate versus π-allyl-Pd(II) intermediate. CATALYSIS SCIENCE & TECHNOLOGY, 2025.
- 仪盼盼. Palladium-catalyzed remote allylation of styrene derivatives: DFT calculations unraveling regioselectivity controlled by non-covalent interactions. MOLECULAR CATALYSIS, 2025.
- 冯爱利. DFT Calculations Rationalize Unconventional Regioselectivity in PdII - Catalyzed Defluorinative Alkylation of gem-Difluorocyclopropanes with Hydrazones. The Journal of Organic Chemistry, 2025.
- 王金昭. Mechanistic Insights from Density Functional Theory into Rh/AcidCatalyzed Synthesis of 1,2-Dihydroquinolines via SkeletonReorganizing Coupling of Cycloheptatriene and Amines. The Journal of Organic Chemistry, 2025.
- 王金昭. Theoretical Insight into the Palladium-Catalyzed Prenylation and Geranylation of Oxindoles with Isoprene. Inorganic Chemistry , 2025.
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