Reply to: "The diamine cation is not a chemical example where density functional theory fails".
作者信息
Cheng Xinxin, Jónsson Elvar, Jónsson Hannes, Weber Peter M
机构信息
Department of Chemistry, Brown University, Providence, RI, 02912, United States.
The Hamburg Centre for Ultrafast Imaging (CUI), Universität Hamburg, Luruper Chaussee 149, 22761, Hamburg, Germany.
出版信息
Nat Commun. 2018 Dec 17;9(1):5348. doi: 10.1038/s41467-018-07683-z.
Abstract
摘要
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本文引用的文献
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The diamine cation is not a chemical example where density functional theory fails.二胺阳离子并非密度泛函理论失效的化学实例。
Nat Commun. 2018 Nov 9;9(1):4733. doi: 10.1038/s41467-018-07266-y.
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Phys Chem Chem Phys. 2017 Oct 4;19(38):26403-26411. doi: 10.1039/c7cp05244h.
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Observation of Structural Wavepacket Motion: The Umbrella Mode in Rydberg-Excited N-Methyl Morpholine.结构波包运动的观测：里德堡激发的N-甲基吗啉中的伞形模式
J Phys Chem Lett. 2017 Aug 17;8(16):3740-3744. doi: 10.1021/acs.jpclett.7b01274. Epub 2017 Jul 31.
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Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction.二胺阳离子中的电荷定域为能量泛函和自相互作用校正提供了一个检验。
Nat Commun. 2016 Mar 16;7:11013. doi: 10.1038/ncomms11013.
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