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Updated: Sep 9, 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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aHGBSP1-5ベースセットを使用して,Z=1からZ=54までの原子の原子核における静電電位

Milan R Milovanović1,2, Jane S Murray3

  • 1Institute of Chemistry, University of Graz, Graz, Styria, Austria.

Journal of computational chemistry
|September 2, 2025
PubMed
まとめ

原子核における静電電位は,分子エネルギーと相互作用を理解するために不可欠な特性である. この研究は,さまざまな計算方法を使用してクセノンまでの元素の電位を計算します.

キーワード:
原子核の静電電位の変化静電ポテンシャル原子核における静電電位非共性相互作用

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