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Updated: May 28, 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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超越准粒子自我一致的GW对于具有顶点校正的分子

Arno Förster1

  • 1Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1105, Amsterdam 1081 HV, the Netherlands.

Journal of chemical theory and computation
|February 11, 2025
PubMed
概括

我们开发了一种新方法,准粒子自相一致的格林函数与贝特-萨尔佩特方程 (qsΣBSE@LBSE),改进了对分子的电子亲和力预测. 这种方法提高了充电激发的精度.

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method05:51

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