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First Principle Theory for p K a Prediction at Molecular Level: pH Effects Based on Explicit Solvent Model

✍ Scribed by Kido, Kentaro; Sato, Hirofumi; Sakaki, Shigeyoshi

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First Principles p K a Calculations on C

✍ Sutton, Catherine C. R.; Franks, George V.; da Silva, Gabriel 📂 Article 📅 2012 🏛 American Chemical Society 🌐 English ⚖ 758 KB