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Updated: Sep 10, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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周期系における相互作用エネルギーを分解し,記述子を生成するための密度ベースのアプローチ

Grzegorz Niedzielski1,2, James G M Hooper1

  • 1Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Kraków, Poland.

Journal of chemical theory and computation
|August 26, 2025
PubMed
まとめ

周期系における新しい密度ベースのエネルギー分解分析 (EDA) を紹介します この方法は,断片密度からプロモ分子を作り,化学相互作用の分析を簡素化することによって,相互作用エネルギーを分割します.

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