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Updated: Jul 26, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

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一个神经网络优化过氧化对对添加模型用于经典模拟

Alvaro Ramos Peralta1, Gerardo Odriozola1

  • 1Área de Física de Procesos Irreversibles, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, 02200 Ciudad de México, Mexico.

Journal of chemical theory and computation
|June 12, 2023
PubMed
概括

研究人员使用人工神经网络 (ANN) 创建了过氧化 (H2O2) 的全原子模型. 这种新模型准确地预测了H2O2的特性和与水的混合物,与实验数据有很好的一致性.

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