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Updated: Jul 12, 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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一个可转移的量子力学能量模型用于分子间相互作用,使用单个经验参数

Peter R Spackman1, Mark A Spackman2, Julian D Gale1

  • 1School of Molecular and Life Sciences, Curtin University, Perth, Western Australia 6845, Australia.

IUCrJ
|October 30, 2023
PubMed
概括

一个新的单参数模型 (CE-1p) 准确计算了分子晶体中的分子间相互作用. 该模型通过结合先进的分散和极化处理来改进以前的方法,为晶体特性提供可靠的预测.

关键词:
计算建模计算建模分子间相互作用的分子间相互作用.格子能量的格子能量的能量.分子晶体的分子晶体.

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