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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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| Vydáno v: | J Comput Chem |
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| Hlavní autoři: | , , , , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
John Wiley & Sons, Inc.
2020
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| Témata: | |
| On-line přístup: | 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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