Open Shell Singlet
开壳单线

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10.1063/1.5114611

In this paper, the generalized Kohn-Sham energy decomposition analysis (GKS-EDA) scheme is extended to molecular interactions in open shell singlet states, which is a challenge for many popular EDA methods due to the multireference character.

在本文中，广义 Kohn-Sham 能量分解分析 (GKS-EDA) 方案扩展到开壳单重态中的分子相互作用，由于多参考特性，这对许多流行的 EDA 方法来说是一个挑战。

Energy decomposition analysis based on broken symmetry unrestricted density functional theory.

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10.1016/j.jmgm.2019.107465

In contrast, the calculations predict that the triplet state is significantly favored over the open shell singlet diradical state throughout the entire reaction coordinate in the presence of H2S and a positively charged His64.

相比之下，计算预测在 H2S 和带正电的 His64 存在下，在整个反应坐标中，三重态明显优于开壳单重态双自由基态。

A reaction pathway to compound 0 intermediates in oxy-myoglobin through interactions with hydrogen sulfide and His64.

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Open Shell Singlet 开壳单线

Open Shell Singlet 开壳单线
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Open Shell Singlet(开壳单线)研究综述

Open Shell Singlet 开壳单线 - In this paper, the generalized Kohn-Sham energy decomposition analysis (GKS-EDA) scheme is extended to molecular interactions in open shell singlet states, which is a challenge for many popular EDA methods due to the multireference character. [1] In contrast, the calculations predict that the triplet state is significantly favored over the open shell singlet diradical state throughout the entire reaction coordinate in the presence of H2S and a positively charged His64. [2]
在本文中，广义 Kohn-Sham 能量分解分析 (GKS-EDA) 方案扩展到开壳单重态中的分子相互作用，由于多参考特性，这对许多流行的 EDA 方法来说是一个挑战。 [1] 相比之下，计算预测在 H2S 和带正电的 His64 存在下，在整个反应坐标中，三重态明显优于开壳单重态双自由基态。 [2]