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Updated: Dec 22, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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局所反応性記述者は,化学反応に関連する潜在エネルギー表面をどのように形作るのか. ヴァレンス・ボンドの移転展望

Thijs Stuyver1,2, Frank De Proft2, Paul Geerlings2

  • 1Institute of Chemistry, The Hebrew University, Jerusalem 91904, Israel.

Journal of the American Chemical Society
|May 6, 2020
PubMed
まとめ

密度関数理論 (DFT) の局所反応性記述者は,化学反応性および地域選択性を説明する反応物の非局所化の間接的な尺度である. このバレンスの結合 (VB) 解析は,これらの記述子が,特に両立反応性のケースで失敗する場合を明らかにします.

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