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Updated: Feb 20, 2026

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
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Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks

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単一参照密度関数理論の方法は,3D移行金属の炭素一酸化物関連のためのスピン状態の交差を記述できますか?

Natthakrij Nipanutiyan1, Daisuke Yoshida2, Kaito Takahashi1

  • 1Sirindhorn International Institute of Technology, Thammasat University, Thailand. kaitot@siit.tu.ac.th.

Physical chemistry chemical physics : PCCP
|February 18, 2026
PubMed
まとめ

ハイブリッド密度関数理論 (DFT) の方法は,移行金属-一酸化炭素複合体のスピン状態の交差点を正確に予測します. このベンチマーク研究は,触媒と生物学において極めて重要なスピン依存結合を理解するために,DFTを検証しています.

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