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Updated: Sep 9, 2025

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
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Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels

Published on: July 4, 2016

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旋转适应的反转时间依赖密度函数理论

Chima S Chibueze1, Lucas Visscher1

  • 1Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit, De Boelelaan 1108, 1081 HZ Amsterdam, The Netherlands.

The Journal of chemical physics
|September 4, 2025
PubMed
概括

这项研究引入了新的自旋适应反转时间依赖密度函数理论 (SFD-TD-DFT) 方法,以准确计算高自旋分子系统中的低电子激发. 新的受限开Kohn-Sham (ROKS) 方法为旋转翻转转换提供了更高的精度.

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