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Updated: Jun 17, 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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长距离纠正密度函数理论,包括一个双高斯哈特树叉运算符,用于高精度的核心激发能量计算第二和第三排原子 (LC2gau-core-BOP)

Dae-Hwan Ahn1, Takahito Nakajima2, Kimihiko Hirao2,3

  • 1Department of Chemistry Education, Daegu University, Gyeongsan-si 113-8656, Korea.

Journal of chemical theory and computation
|August 6, 2024
PubMed
概括

新的LC2gau-core-BOP方法准确地计算了第二排和第三排原子的核心激发能. 这种改进的Hartree-Fock (HF) 交换模型提高了各种分子系统的性能.

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

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Published on: May 27, 2020

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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

Published on: October 12, 2019

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