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Updated: May 13, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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从基于pCCD的方法计算轨道能量和对轨道能量的简单有效的计算策略

Seyedehdelaram Jahani1, Somayeh Ahmadkhani1, Katharina Boguslawski1

  • 1Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toruń, Grudziadzka 5, 87-100 Toruń, Poland.

The Journal of chemical physics
|May 12, 2025
PubMed
概括

我们开发了成本效益高的计算方法,使用偶联集群双重 (pCCD) 准确预测分子特性,如电离潜力和电子亲和力. 这些策略提供可靠的充电差距预测,计算成本低.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids08:04

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

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Overview of Molecular Orbital Theory
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