Q-AMOEBA (CF) .

Nastasia Mauger1,2, Thomas Plé1, Louis Lagardère1

  • 1Sorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS, 75005 Paris, France.

概括

我们增强了Q-AMOEBA极化模型,用于核量子效应 (NQE) 的几何依赖的电荷流量 (CF). 这种Q-AMOEBA (CF) 模型准确地预测了水的特性和分子水合,揭示了生物化学系统中显著的NQE.

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