Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction

Density functional theory is widely used throughout the chemical sciences, but suffers from over-emphasis on charge delocalisation. Here, the authors experimentally probe the energies of two states of a diamine cation and show how a self-interaction correction allows for the accurate prediction of b...

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Autores principales: Xinxin Cheng, Yao Zhang, Elvar Jónsson, Hannes Jónsson, Peter M. Weber
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2016
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Acceso en línea:https://doaj.org/article/7b93f08d581a498c820c5b6a4a7edb4a
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