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Updated: Jul 17, 2025

Functional Complementation Analysis FCA: A Laboratory Exercise Designed and Implemented to Supplement the Teaching of Biochemical Pathways
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响应函数:在代数图形构造框架中的响应函数的函数.

Antonia Papapostolou1, Maximilian Scheurer1, Andreas Dreuw1

  • 1Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University Heidelberg, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.

Journal of chemical theory and computation
|September 7, 2023
PubMed
概括

新的开源响应函数包简化了使用代数图形构造 (ADC) 和中间状态表示 (ISR) 计算分子响应特性. 这种工具可以直接计算诸如超极化张量和三光子吸收等属性.

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