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Updated: Jul 27, 2025

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对于时间依赖密度函数理论加密结合 (TDDFT + TB) 的分析兴奋状态梯度

Shana Havenridge1, Robert Rüger2, Christine M Aikens1

  • 1Department of Chemistry, Kansas State University, Manhattan, Kansas 66502, USA.

The Journal of chemical physics
|June 8, 2023
PubMed
概括

这项研究引入了一种更快的分析方法,使用时间依赖密度函数理论加紧结合 (TDDFT + TB) 来探索激发状态的潜在能量表面. 这加速了光发光材料的计算化学.

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