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Updated: Jun 13, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Published on: May 27, 2020

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状态表示的部分密度用于准确的X射线光谱的深度神经网络预测

Clelia Middleton1, Basile F E Curchod2, Thomas J Penfold1

  • 1Chemistry, School of Natural and Environmental Sciences, Newcastle University, Great North Road, Newcastle upon Tyne, NE1 7RU, UK. tom.penfold@newcastle.ac.uk.

Physical chemistry chemical physics : PCCP
|September 12, 2024
PubMed
概括

本研究介绍了部分状态密度 (p-DOS) 描述符,这是用于化学模拟的新型机器学习输入. 结合电子和结构数据,p-DOS准确地预测X射线光谱,增强计算化学. 关键词:机器学习,X射线光谱学,计算化学,状态的部分密度.

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