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Updated: Feb 5, 2026

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作为电子运输的预测描述符的界面跳跃积分:和基结交点.

Hao Howard Peng1, Chih-Hsun Lin1, Po-Wei Tung1

  • 1Department of Chemistry and Center for Emerging Materials and Advanced Devices, National Taiwan University, Taipei 10617, Taiwan.

Journal of the American Chemical Society
|February 3, 2026
PubMed
概括

我们引入界面跳跃积分 (t_eld-mol) 来量化轨道重叠,预测单分子导电. 这种新的描述符解释了基于基分子的导电率的变化,基于它们的方向.

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