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Updated: Sep 14, 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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关于小分子属性的理论研究,采用区块有效哈密尔顿理论和多引用方法

Mengyuan Wu1,2, Yixuan An1,2, Xiangling Hou1,2

  • 1Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China.

The journal of physical chemistry. A
|July 21, 2025
PubMed
概括

该研究将有效的哈密尔顿理论扩展到n块,计算激发能和电子亲和力. 三块有效的哈密尔顿理论 (BEHT3) 显示出出色的收性和准确性,优于其他方法.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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