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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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スピン適応・フリップダウン・タイム依存密度関数理論

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
まとめ

この研究は,高スピン分子システムにおける低層の電子刺激を正確に計算するために,新しいスピン適応スピンフリップダウン時間依存密度関数理論 (SFD-TD-DFT) を導入します. 新しい制限されたオープンシェル・コーン・シャム (ROKS) 方法は,スピン・フリップ・トランジションの精度を向上させます.

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