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Updated: Jul 26, 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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全电子APW+lo计算磁分子与SIRIUS域特定包的磁性分子

Long Zhang1,2,3, Anton Kozhevnikov4, Thomas Schulthess4

  • 1Department of Physics, University of Florida, Gainesville, Florida 32611, USA.

The Journal of chemical physics
|June 16, 2023
PubMed
概括

我们将使用SIRIUS包对大型分子系统进行密度函数理论 (DFT) 计算. 这种方法可以为数以百计原子的磁系统实现高精度.

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