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Updated: Jul 19, 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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EE-ONIOM-CT 方法有效地解释ONIOM中缺少的相互作用:能量和分析梯度

Vikrant Tripathy1, Krishnan Raghavachari1

  • 1Department of Chemistry, Indiana University, Bloomington, Indiana 47405, United States.

Journal of chemical theory and computation
|August 15, 2023
PubMed
概括

这项研究引入了一种新的混合量子力学方法,可以同时纠正大型分子系统中缺少的电荷转移和静电相互作用. 新的逐步方法提高了使用ONIOM (QM:QM) 计算研究的化学过程的准确性.

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