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Updated: Feb 27, 2026

Spatial Separation of Molecular Conformers and Clusters
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在分子间复合体中旋转局部化:对于嵌入潜力的半局部近似来说是一个挑战

Tanguy Englert1, Pierre-Olivier Roy1, Tomasz A Wesolowski1

  • 1Université de Genève, Départment de Chimie Physique 30, Quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland.

The Journal of chemical physics
|February 26, 2026
PubMed
概括

使用冷密度嵌入理论 (FDET) 在开放系统中准确预测旋转密度,需要对非添加动力潜力进行仔细近似. 这项研究分析了近似值,提出了识别故障的标准,并引入了一种提高准确性的新方法.

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