A quantitative analysis of light‐driven charge transfer processes using voronoi partitioning of time dependent DFT‐derived electron densities

An analytical method is presented that provides quantitative insight into light‐driven electron density rearrangement using the output of standard time‐dependent density functional theory (TD‐DFT) computations on molecular compounds. Using final and initial electron densities for photochemical proce...

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Detalles Bibliográficos
Autores principales: Rombouts, Jeroen A., Ehlers, Andreas W., Lammertsma, Koop
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2017
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6585665/
https://www.ncbi.nlm.nih.gov/pubmed/28555891
http://dx.doi.org/10.1002/jcc.24822

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6585665/
https://www.ncbi.nlm.nih.gov/pubmed/28555891
http://dx.doi.org/10.1002/jcc.24822

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