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Updated: Sep 8, 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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円形制約準ニュートン法:効率的かつ堅固な単端移行状態最適化アルゴリズム

Yinkai Wu1, Haifeng Wang1

  • 1State Key Laboratory of Green Chemical Engineering and Industrial Catalysis, Center for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai 200237, People's Republic of China.

Journal of chemical theory and computation
|September 5, 2025
PubMed
まとめ

カタリシスの移行状態を見つけるための 新しい円形の 制約された準ニュートン (CCQN) 方法を開発しました この効率的なアプローチは精度を向上させ,複雑な反応の初期推測への依存を軽減します.

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