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Updated: Sep 13, 2025

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基于瓦伦斯债券波函数的自动糖尿病化方法

Yang Zhang1, Jiao Li1, Guoxia Gou1

  • 1Key Laboratory of Eco-Environment-Related Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou, Gansu 730070, China.

The journal of physical chemistry letters
|July 29, 2025
PubMed
概括

一种新的自动糖尿病化方法,VBADA,使用价值键波函数提供严格的三态处理. 这种方法通过避免明确的哈密尔顿矩阵来简化计算,对原子转移反应证明是准确的.

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