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Updated: Jun 1, 2025

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最小基础 代股东分解与多极约束

Jonas E S Mikkelsen1, Frank Jensen1

  • 1Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus, Denmark.

Journal of chemical theory and computation
|January 21, 2025
PubMed
概括

约束的最小基础代股东 (MBIS) 分解准确地重现了分子二极管和四极管时刻. 这种改进的原子多极模型增强了静电电位的再现,并减少了对力场的形态依赖.

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