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Performance of TDDFT Vertical Excitation Energies of Core‐Substituted Naphthalene Diimides

We have evaluated the performance of various density functionals, covering generalized gradient approximation (GGA), global hybrid (GH) and range‐separated hybrid (RSH), using time dependent density functional theory (TDDFT) for computing vertical excitation energies against experimental absorption...

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Bibliografiske detaljer
Udgivet i:J Comput Chem
Main Authors: Narsaria, Ayush K., Ruijter, Julian D., Hamlin, Trevor A., Ehlers, Andreas W., Guerra, Célia Fonseca, Lammertsma, Koop, Bickelhaupt, F. Matthias
Format: Artigo
Sprog:Inglês
Udgivet: John Wiley & Sons, Inc. 2020
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7317478/
https://ncbi.nlm.nih.gov/pubmed/32142173
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.26188
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