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Updated: Jan 6, 2026

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering
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高斯计算方法设置对QSRR模型准确度对DFT计算的酸可溶性能量的影响

Hongyue Li1, Shiyuan Sun1, Zhou Fang2

  • 1School of Pharmacy, Jiamusi University, POB 154007, Jiamusi, China.

Journal of molecular modeling
|November 11, 2025
PubMed
概括

一个新的定量结构-保留关系 (QSRR) 模型准确地预测了酸保留时间. 6-31G基础集为QSRR研究中的描述器计算提供了一种具有成本效益的方法.

关键词:
在 DFT 方面,它是最重要的.这是高斯式的高斯式.分子描述器分子描述器酸是什么? 酸是什么?在QSRRR中,您可以使用QSRR.

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