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Leslie Glasser1, László von Szentpály

  • 1Nanochemistry Research Institute, Department of Applied Chemistry, Curtin University of Technology, GPO Box U1987, Perth, Western Australia 6845, Australia. l.glasser@exchange.curtin.edu.au

PubMed
まとめ

この研究は,共電結合を持つ固体の格子電位エネルギーを計算するための新しい方法を導入し,部分的な原子電荷と調整された基準エネルギーを使用することによって精度を向上させます. 発見は,よりよい予測のための分子と格子エネルギーの間の線形関係を確立します.

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