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Updated: Jan 16, 2026

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核電子軌道フレームワーク内のアンハーモニシティの効率的な組み込みによる信頼性の高いpKa予測

Jang Mok Yoo1, Mathew Chow1, Eno Paenurk1

  • 1Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States.

Journal of the American Chemical Society
|September 28, 2025
PubMed
まとめ

核電子軌道 (NEO) 理論を使用してpKaの正確な予測が改善され,アンハーモニック効果が含まれます. この方法は,水素結合酸の計算を強化し,複雑なシステムのための実用的な経路を提供します.

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