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Updated: Jun 17, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Published on: September 17, 2021

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MolPackL:分子パッキングによる分子間相互作用の定量化と解釈

Xinxin Niu1, Qian Zhang1, Yanfeng Dang1

  • 1Tianjin Key Laboratory of Molecular Optoelectronic Sciences, Department of Chemistry, School of Science, Tianjin University, Tianjin 300072, P.R. China.

Journal of the American Chemical Society
|August 14, 2024
PubMed
まとめ

分子間相互作用 (IMI) を定量化するために 分子包装学習 (MolPackL) を開発しました この新しいフレームワークは 材料の性質を正確に予測し オーガニック光電子材料の設計を進めています

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