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Updated: Jun 10, 2025

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
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UMRSF-TDDFT:不受限制的混合引用旋转翻转TDDFT.

Konstantin Komarov1, Minseok Oh2, Hiroya Nakata3

  • 1Center for Quantum Dynamics, Pohang University of Science and Technology, Pohang 37673, South Korea.

The journal of physical chemistry. A
|October 17, 2024
PubMed
概括

混合参考旋转翻转时间依赖密度函数理论 (UMRSF-TDDFT) 的新无限制方法改善了对具有挑战性的量子系统的计算. 这种增强的方法通过结合不受限制的Kohn-Sham轨道和轨道重新排序方案,提供了更高的准确性.

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