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Bendik Støa Sannes1, Jacob Pedersen1,2, Ida-Marie Høyvik1

  • 1Department of Chemistry, Norwegian University of Science and Technology, NO-7491 Trondheim, Norway.

概括

我们介绍了一种新方法,用于在非共价相互作用中建模分数分子电荷. 这种方法将电子哈密尔顿分离,使得能够准确计算与环境相互作用的分子的电荷状态和群体.

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