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Brandon Meza-González1, David I Ramírez-Palma2, Pablo Carpio-Martínez3

  • 1Facultad de Química, Universidad Nacional Autónoma de México, Ciudad de Méxinclude thexico, Mexico City, Mexico.

Scientific data
|August 29, 2024
PubMed
概括

这项研究介绍了GDB-9分子中的44,000个原子的量子拓性质数据集,该数据集使用分子中的原子量子理论 (QTAIM) 计算. 这些原子性质有助于理解化学结构和反应性.

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