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Updated: Jan 14, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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物理驱动的构建紧的原始高斯密度合基础套件的基础套件.

Kshitijkumar A Surjuse1, Edward F Valeev1

  • 1Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States.

Journal of chemical theory and computation
|October 25, 2025
PubMed
概括

我们开发了一个模型辅助密度拟合 (MADF) 基数组生成器,以创建精确的密度拟合基数组用于电子结构计算. 这种方法有效地近似了各种化学系统的两颗粒子相互作用.

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