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Updated: Jun 4, 2026

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

複製交換メタダイナミクスによるクラスターの有限温度特性:水非亜米

Yingteng Zhai1, Alessandro Laio, Erio Tosatti

  • 1Key Laboratory for Computational Physical Sciences (MOE), Fudan University, Shanghai, China.

Journal of the American Chemical Society
|February 5, 2011
PubMed
まとめ

ナノクラスターの熱的性質を計算するための新しい方法を紹介します. このアプローチは,すべてのエントロピー源を正確に含み,水の非アメルの温度に対する驚くべき自由エネルギー変化を明らかにします.

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