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Updated: Jun 25, 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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距离分离的长距离SOPPA短距离密度函数理论方法对垂直激发能量的性能

Juliane H Fuglsbjerg1, Dániel Nagy1, Hans Jørgen Aa Jensen2

  • 1Department of Chemistry, University of Copenhagen, Copenhagen Ø, Denmark.

The Journal of chemical physics
|May 22, 2024
PubMed
概括

这项研究对有机分子的垂直电子激发能进行了基准测试. 在单元状态下,SOPPA-srPBE方法通常优于PBE和SOPPA,在计算化学中提供了更高的准确性.

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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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