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Updated: Sep 15, 2025

Spatial Separation of Molecular Conformers and Clusters
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多项式缩放本地化活动空间单元化选择性合集群单元和双元

Shreya Verma1, Ruhee D'Cunha1, Abhishek Mitra1

  • 1Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States.

Journal of chemical theory and computation
|July 16, 2025
PubMed
概括

一个新的多项式缩放算法用于局部化的活跃空间单元选择性合集群单双 (LAS-USCCSD) 改进了量子模拟. 这种方法准确地预测了分子特性,为模拟更大,化学上相关的系统铺平了道路.

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