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Updated: Sep 8, 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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アニオンの溶解自由エネルギー: キュレーションされた参照データから予測モデルへ

Thomas Nevolianis1, Jonathan W Zheng2, Simon Müller3

  • 1Institute of Technical Thermodynamics, RWTH Aachen University, Aachen 52062, Germany.

Journal of the American Chemical Society
|August 14, 2025
PubMed
まとめ

この研究では,pKa とソルベーションフリーエネルギーなどのイオン特性を予測するための新しいデータベースとグラフニューラルネットワークモデルを導入しています. これらの正確でアクセシブルなツールは,溶解性および脂性に関する計算化学の予測を改善します.

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