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Updated: Jan 12, 2026

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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利用主动学习增强的机器学习的原子间潜力,有效地预测红外光谱

Nitik Bhatia1,2, Patrick Rinke1,2,3,4, Ondřej Krejčí2,5

  • 1Department of Physics, Technical University of Munich, Garching, Germany.

npj computational materials
|November 3, 2025
PubMed
概括

本研究介绍了PALIRS,这是一个积极学习框架,用于快速而准确的红外 (IR) 光谱预测. 它使催化有机分子的有效计算分析成为可能,加速了材料的发现.

关键词:
原子模型是原子模型.描述和分析技术的特征.计算方法 计算方法不同质的催化剂.红外光谱学是红外光谱学.有机化学 有机化学理论化学是一种理论化学.

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