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Cover Image, Volume 120, Issue 8
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-03-02 , DOI: 10.1002/qua.26199


Topological Data Analysis (TDA) applied to the electron density of Au4‐S‐C6H4‐S0‐Au04 exposed its topological features including critical points and separatrices, which are displayed with the streamlines of the electron density gradient on a plane and the contour of the electron density. TDA quantifies these features by persistence, interpreted as their significance. In e26133, Małgorzata Olejniczak and colleagues discuss that the features considered as indicators of non‐covalent interactions emerging from the relativistic calculations have very low persistence values, decreasing with the increase of chemical accuracy. This puts into doubt the concept of relativity‐induced non‐covalent interactions in this molecule. DOI: 10.1002/qua.26133
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中文翻译:

封面图片,第120卷,第8期

拓扑数据分析(TDA)应用于Au 4 ‐S‐C 6 H 4 ‐S0‐Au0 4的电子密度揭示了它的拓扑特征,包括临界点和分离论,这些特征与电子密度梯度在平面上的流线和电子密度的轮廓一起显示。TDA通过持久性来量化这些功能,这被解释为它们的重要性。在e26133中,MałgorzataOlejniczak及其同事讨论了相对论计算中被视为非共价相互作用指标的特征的持久性值非常低,随着化学精度的提高而降低。这使该分子中相对论诱导的非共价相互作用的概念受到质疑。DOI:10.1002 / qua.26133
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更新日期:2020-03-02
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