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Updated: Aug 17, 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

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分子振動に対するコンコードントモードアプローチ

Mitchell E Lahm1, Nathaniel L Kitzmiller1, Henry F Mull1

  • 1Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602 United States.

Journal of the American Chemical Society
|December 15, 2022
PubMed
まとめ

コンコードントモードアプローチ (CMA) は,量子化学計算のための新しい階層を提供し,より大きなシステムのための調和振動周波数のより速い計算を可能にします. この方法は,高い精度を維持しながら,計算を大幅に高速化します.

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