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Updated: Aug 16, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

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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QM/MM 振動ポラリトン誘導エネルギー伝送と化学ダイナミクスモデリング

Tao E Li1, Sharon Hammes-Schiffer1

  • 1Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States.

Journal of the American Chemical Society
|December 27, 2022
PubMed
まとめ

振動強い結合 (VSC) は,ポラリトン強化吸収と選択的振動刺激を可能にすることで化学反応を修正します. この研究では,これらの効果を稀な溶液でシミュレートするためにハイブリッドQM/MM CavMDモデルを導入します.

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Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy09:43

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