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Updated: Jan 8, 2026

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聚合物的极化性使用单电子自我相互作用纠正密度的功能方法

Prakash Mishra1, Yoh Yamamoto2, Peter Ufondu1

  • 1Computational Science Program, The University of Texas at El Paso, El Paso, Texas 79968, United States.

The journal of physical chemistry. A
|December 11, 2025
PubMed
概括

密度函数近似通常高估了聚合物极化. 局部缩放的自我相互作用校正 (LSIC) 方法准确地预测了像PDA和PBT这样的合聚合物的静态线性极化性.

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