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Updated: Jun 11, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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完整的活性空间代合集群理论

Robin Feldmann1, Maximilian Mörchen1, Jakub Lang2

  • 1Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.

The journal of physical chemistry. A
|September 30, 2024
PubMed
概括

我们介绍了完整的活跃空间代合集群 (CASiCC) 方法,以增强多引用合集群计算. CASiCC提高了分子研究的准确性,并保持了适度的计算成本.

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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

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