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Updated: May 21, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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为核电子轨道密度功能理论优化计算参数:对质子亲和力的基准研究.

Raza Ullah Khan1, Ralf Tonner-Zech1

  • 1Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Leipzig, Germany.

Journal of computational chemistry
|March 18, 2025
PubMed
概括

核电子轨道密度函数理论 (NEO-DFT) 通过包括核量子效应,准确地预测了质子亲和力. CAM-B3LYP的功能和def2-QZVP基础集显示出最佳的性能,优于传统的DFT方法.

关键词:
在NEO-DFT中,它是NEO-DFT.基准测试 (benchmarking) 是一种比较的方法.计算参数的计算参数轻核是指光核的部分.核量子效应是一种核量子效应.核电子轨道轨道是核电子轨道.质子亲和关系是质子亲和关系.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations13:56

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