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Updated: Jun 30, 2025

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在碎片分子轨道方法的辅助基数组构成中使用盖子

Dmitri G Fedorov1

  • 1Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Japan.

Journal of computational chemistry
|March 15, 2024
PubMed
概括

一种新的碎片分子轨道 (FMO) 方法准确计算分子的能量和原子电荷. 这种计算化学方法对于研究电子激发状态和排列分子异构体也非常有效.

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