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可靠的二度化能量用于超分子连接的建模

Jiří Czernek1, Jiří Brus1

  • 1Institute of Macromolecular Chemistry, Czech Academy of Sciences, Heyrovsky Square 2, 16200 Prague, Czech Republic.

International journal of molecular sciences
|January 11, 2024
PubMed
概括

精确的分子间相互作用能量 (ΔE) 计算对于有机电子学至关重要. 一种新的"白银标准"方法和一个具有成本效益的DFT方法为非共价复合体提供了可靠的预测.

关键词:
中央证券交易所 (CCSD)在 DFT 方面,它是最重要的.互动的能量是相互作用的能量.非共价相互作用的非共价相互作用.超分子连接 超分子连接

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