A quantum chemical investigation of the electronic structure of thionine
We have examined the electronic and molecular structure of 3,7-diaminophenothiazin-5-ium dye (thionine) in the electronic ground state and in the lowest excited states. The electronic structure was calculated using a combination of density functional theory and multi-reference configuration inter...
| Autores Principales: | , , , |
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| Formato: | Desconocido (Unknown) |
| Publicado: |
2020
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| Materias: | |
| Acceso en línea: | http://hdl.handle.net/11634/21755 |