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Updated: Mar 15, 2026

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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静电障碍对有机混合离子电子导体内分子内部电子合的影响:一个结合GRRM,MD和QM/MM-CDFT研究

Zhanglei Gao1, Bowen Xiao1, Naoki Kishimoto2

  • 1Department of Chemistry, Graduate School of Science, Tohoku University, Aramaki, Aoba-ku, Sendai 980-8578, Japan.

Molecules (Basel, Switzerland)
|March 14, 2026
PubMed
概括

了解有机混合离子电子导体 (OMIEC) 中的电荷传输是生物电子学的关键. 这项研究揭示了兴奋剂诱导的环境障碍,受反离子安排的影响,在OMIEC中批判性地调节了分子内运输效率.

关键词:
QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM QM/MM电子合器电子合器静电障碍是一种静电障碍.链内运输收费 链内运输收费分子动力学分子动力学多个尺度的模拟模拟.有机混合离子电子导体 (OMIECs)

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